CID 6291545

623935-02-4

Structural Information

Molecular Formula
C27H18N6O4S
SMILES
COC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CN(N=C4C5=CC(=CC=C5)[N+](=O)[O-])C6=CC=CC=C6)/SC3=N2
InChI
InChI=1S/C27H18N6O4S/c1-37-22-12-10-17(11-13-22)25-28-27-32(30-25)26(34)23(38-27)15-19-16-31(20-7-3-2-4-8-20)29-24(19)18-6-5-9-21(14-18)33(35)36/h2-16H,1H3/b23-15-
InChIKey
DUWFLHDSBXOCOD-HAHDFKILSA-N
Compound name
(5Z)-2-(4-methoxyphenyl)-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.111 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.11828 222.7
[M+Na]+ 545.10022 232.8
[M-H]- 521.10372 237.3
[M+NH4]+ 540.14482 227.4
[M+K]+ 561.07416 221.3
[M+H-H2O]+ 505.10826 216.4
[M+HCOO]- 567.10920 240.9
[M+CH3COO]- 581.12485 234.2
[M+Na-2H]- 543.08567 222.2
[M]+ 522.11045 228.3
[M]- 522.11155 228.3
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.