CID 5942785

623940-43-2

Structural Information

Molecular Formula
C27H26N4O4S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCCC4)C5=CC=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C27H26N4O4S2/c1-2-35-23-14-13-18(15-22(23)31(33)34)25-19(17-29(28-25)20-9-5-3-6-10-20)16-24-26(32)30(27(36)37-24)21-11-7-4-8-12-21/h3,5-6,9-10,13-17,21H,2,4,7-8,11-12H2,1H3/b24-16-
InChIKey
BAJAHCVUEJJPDM-JLPGSUDCSA-N
Compound name
(5Z)-3-cyclohexyl-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

534.1395 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.14678 228.3
[M+Na]+ 557.12872 232.1
[M-H]- 533.13222 239.7
[M+NH4]+ 552.17332 232.5
[M+K]+ 573.10266 219.8
[M+H-H2O]+ 517.13676 223.1
[M+HCOO]- 579.13770 235.0
[M+CH3COO]- 593.15335 236.0
[M+Na-2H]- 555.11417 221.9
[M]+ 534.13895 224.7
[M]- 534.14005 224.7
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.