CID 1975028

623934-75-8

Structural Information

Molecular Formula
C28H22N4O4S2
SMILES
CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC(=C(C=C4)OC)[N+](=O)[O-])C5=CC=CC=C5)/SC2=S
InChI
InChI=1S/C28H22N4O4S2/c1-18-8-10-19(11-9-18)16-30-27(33)25(38-28(30)37)15-21-17-31(22-6-4-3-5-7-22)29-26(21)20-12-13-24(36-2)23(14-20)32(34)35/h3-15,17H,16H2,1-2H3/b25-15-
InChIKey
CMMTYZFCOWVBBM-MYYYXRDXSA-N
Compound name
(5Z)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.1083 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.11558 231.8
[M+Na]+ 565.09752 238.7
[M-H]- 541.10102 244.7
[M+NH4]+ 560.14212 236.1
[M+K]+ 581.07146 225.6
[M+H-H2O]+ 525.10556 226.4
[M+HCOO]- 587.10650 242.0
[M+CH3COO]- 601.12215 238.8
[M+Na-2H]- 563.08297 226.7
[M]+ 542.10775 232.6
[M]- 542.10885 232.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.