CID 5895564

307953-13-5

Structural Information

Molecular Formula
C24H22N4O3S2
SMILES
CCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C24H22N4O3S2/c1-2-3-7-14-26-23(29)21(33-24(26)32)15-18-16-27(19-8-5-4-6-9-19)25-22(18)17-10-12-20(13-11-17)28(30)31/h4-6,8-13,15-16H,2-3,7,14H2,1H3/b21-15-
InChIKey
NMUPBMIQCBADJO-QNGOZBTKSA-N
Compound name
(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.11334 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.12062 216.0
[M+Na]+ 501.10256 222.8
[M-H]- 477.10606 225.6
[M+NH4]+ 496.14716 223.4
[M+K]+ 517.07650 209.8
[M+H-H2O]+ 461.11060 211.4
[M+HCOO]- 523.11154 226.3
[M+CH3COO]- 537.12719 226.8
[M+Na-2H]- 499.08801 211.1
[M]+ 478.11279 216.1
[M]- 478.11389 216.1
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.