PubChemLite - 34431-79-3 (C17H16N2O3S3)

Structural Information

Molecular Formula

SMILES

CCN\1C2=CC=CC=C2S/C1=C\C(=C/3\C(=O)N(C(=S)S3)CC(=O)O)\C

InChI

InChI=1S/C17H16N2O3S3/c1-3-18-11-6-4-5-7-12(11)24-13(18)8-10(2)15-16(22)19(9-14(20)21)17(23)25-15/h4-8H,3,9H2,1-2H3,(H,20,21)/b13-8-,15-10-

InChIKey

HDPBBRXFKOXJEB-BXCQWJFKSA-N

Compound name

2-[(5Z)-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

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]+	393.03960	189.9
[M+Na]+	415.02154	198.4
[M-H]-	391.02504	192.8
[M+NH4]+	410.06614	203.8
[M+K]+	430.99548	190.6
[M+H-H2O]+	375.02958	186.4
[M+HCOO]-	437.03052	190.2
[M+CH3COO]-	451.04617	213.8
[M+Na-2H]-	413.00699	182.6
[M]+	392.03177	191.1
[M]-	392.03287	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.03960

189.9

[M+Na]+

415.02154

198.4

[M-H]-

391.02504

192.8

[M+NH4]+

410.06614

203.8

[M+K]+

430.99548

190.6

[M+H-H2O]+

375.02958

186.4

[M+HCOO]-

437.03052

190.2

[M+CH3COO]-

451.04617

213.8

[M+Na-2H]-

413.00699

182.6

[M]+

392.03177

191.1

[M]-

392.03287

191.1

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

34431-79-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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