PubChemLite - 624723-11-1 (C27H21N3OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C27H21N3OS2/c1-19-12-14-20(15-13-19)17-29-26(31)24(33-27(29)32)16-22-18-30(23-10-6-3-7-11-23)28-25(22)21-8-4-2-5-9-21/h2-16,18H,17H2,1H3/b24-16-

InChIKey

XOBXMDPWALOLCR-JLPGSUDCSA-N

Compound name

(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-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]+	468.11988	213.7
[M+Na]+	490.10182	224.6
[M-H]-	466.10532	226.6
[M+NH4]+	485.14642	222.8
[M+K]+	506.07576	214.3
[M+H-H2O]+	450.10986	205.0
[M+HCOO]-	512.11080	224.2
[M+CH3COO]-	526.12645	222.4
[M+Na-2H]-	488.08727	205.9
[M]+	467.11205	215.4
[M]-	467.11315	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.11988

213.7

[M+Na]+

490.10182

224.6

[M-H]-

466.10532

226.6

[M+NH4]+

485.14642

222.8

[M+K]+

506.07576

214.3

[M+H-H2O]+

450.10986

205.0

[M+HCOO]-

512.11080

224.2

[M+CH3COO]-

526.12645

222.4

[M+Na-2H]-

488.08727

205.9

[M]+

467.11205

215.4

[M]-

467.11315

215.4

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

624723-11-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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