CID 5874424

623935-95-5

Structural Information

Molecular Formula
C28H22N4O4S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4)C5=CC=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C28H22N4O4S2/c1-2-36-24-14-13-20(15-23(24)32(34)35)26-21(18-31(29-26)22-11-7-4-8-12-22)16-25-27(33)30(28(37)38-25)17-19-9-5-3-6-10-19/h3-16,18H,2,17H2,1H3/b25-16-
InChIKey
MTTLMGPEHBAYNM-XYGWBWBKSA-N
Compound name
(5Z)-3-benzyl-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-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 231.2
[M+Na]+ 565.09752 237.3
[M-H]- 541.10102 243.7
[M+NH4]+ 560.14212 235.2
[M+K]+ 581.07146 224.3
[M+H-H2O]+ 525.10556 225.5
[M+HCOO]- 587.10650 241.4
[M+CH3COO]- 601.12215 237.6
[M+Na-2H]- 563.08297 226.6
[M]+ 542.10775 231.5
[M]- 542.10885 231.5
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.