PubChemLite - Schembl29691680 (C27H21N3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1/C=N/N=C\2/N(C(=CS2)C3=CC4=CC=CC=C4OC3=O)CC5=CC=CC=C5

InChI

InChI=1S/C27H21N3O3S/c1-32-24-13-7-6-12-21(24)16-28-29-27-30(17-19-9-3-2-4-10-19)23(18-34-27)22-15-20-11-5-8-14-25(20)33-26(22)31/h2-16,18H,17H2,1H3/b28-16+,29-27-

InChIKey

NXDJDPZENDFTET-KNLNFURTSA-N

Compound name

3-[(2Z)-3-benzyl-2-[(E)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one

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]+	468.13765	215.0
[M+Na]+	490.11959	225.6
[M-H]-	466.12309	231.4
[M+NH4]+	485.16419	224.3
[M+K]+	506.09353	219.3
[M+H-H2O]+	450.12763	203.6
[M+HCOO]-	512.12857	238.2
[M+CH3COO]-	526.14422	225.6
[M+Na-2H]-	488.10504	218.4
[M]+	467.12982	223.2
[M]-	467.13092	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.13765

215.0

[M+Na]+

490.11959

225.6

[M-H]-

466.12309

231.4

[M+NH4]+

485.16419

224.3

[M+K]+

506.09353

219.3

[M+H-H2O]+

450.12763

203.6

[M+HCOO]-

512.12857

238.2

[M+CH3COO]-

526.14422

225.6

[M+Na-2H]-

488.10504

218.4

[M]+

467.12982

223.2

[M]-

467.13092

223.2

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

Schembl29691680

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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