CID 5933474

623935-55-7

Structural Information

Molecular Formula
C29H24N4O4S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)C)C5=CC=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C29H24N4O4S2/c1-3-37-25-14-13-21(15-24(25)33(35)36)27-22(18-32(30-27)23-7-5-4-6-8-23)16-26-28(34)31(29(38)39-26)17-20-11-9-19(2)10-12-20/h4-16,18H,3,17H2,1-2H3/b26-16-
InChIKey
FMGBIVLRQFAQMF-QQXSKIMKSA-N
Compound name
(5Z)-5-[[3-(4-ethoxy-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

556.1239 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.13118 235.7
[M+Na]+ 579.11312 242.0
[M-H]- 555.11662 248.3
[M+NH4]+ 574.15772 239.4
[M+K]+ 595.08706 228.8
[M+H-H2O]+ 539.12116 230.1
[M+HCOO]- 601.12210 245.5
[M+CH3COO]- 615.13775 241.5
[M+Na-2H]- 577.09857 230.1
[M]+ 556.12335 236.7
[M]- 556.12445 236.7
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.