PubChemLite - N-(4-{[2-(azabenzothiazol-2-ylmethylene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]methyl}phenyl)acetamide (C22H18N4O2S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)/C=C\2/C(=O)N(/C(=N/C3=NC4=CC=CC=C4S3)/S2)CC=C

InChI

InChI=1S/C22H18N4O2S2/c1-3-12-26-20(28)19(13-15-8-10-16(11-9-15)23-14(2)27)30-22(26)25-21-24-17-6-4-5-7-18(17)29-21/h3-11,13H,1,12H2,2H3,(H,23,27)/b19-13-,25-22-

InChIKey

BPDPHOQQZVCBRM-YERBRMDYSA-N

Compound name

N-[4-[(Z)-[(2Z)-2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.09441	204.2
[M+Na]+	457.07635	214.0
[M-H]-	433.07985	214.3
[M+NH4]+	452.12095	217.2
[M+K]+	473.05029	205.7
[M+H-H2O]+	417.08439	196.9
[M+HCOO]-	479.08533	218.4
[M+CH3COO]-	493.10098	213.7
[M+Na-2H]-	455.06180	201.2
[M]+	434.08658	208.5
[M]-	434.08768	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.09441

204.2

[M+Na]+

457.07635

214.0

[M-H]-

433.07985

214.3

[M+NH4]+

452.12095

217.2

[M+K]+

473.05029

205.7

[M+H-H2O]+

417.08439

196.9

[M+HCOO]-

479.08533

218.4

[M+CH3COO]-

493.10098

213.7

[M+Na-2H]-

455.06180

201.2

[M]+

434.08658

208.5

[M]-

434.08768

208.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-(4-{[2-(azabenzothiazol-2-ylmethylene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]methyl}phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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