CID 5832067

624723-92-8

Structural Information

Molecular Formula
C27H16N6O4S
SMILES
C1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CN(N=C4C5=CC(=CC=C5)[N+](=O)[O-])C6=CC=CC=C6)/SC3=NC2=O
InChI
InChI=1S/C27H16N6O4S/c34-25-24(17-8-3-1-4-9-17)30-32-26(35)22(38-27(32)28-25)15-19-16-31(20-11-5-2-6-12-20)29-23(19)18-10-7-13-21(14-18)33(36)37/h1-16H/b22-15-
InChIKey
MQZTVJZRTBAKAQ-JCMHNJIXSA-N
Compound name
(2Z)-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.0954 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.10268 223.2
[M+Na]+ 543.08462 232.7
[M-H]- 519.08812 236.2
[M+NH4]+ 538.12922 225.6
[M+K]+ 559.05856 219.5
[M+H-H2O]+ 503.09266 215.2
[M+HCOO]- 565.09360 239.0
[M+CH3COO]- 579.10925 234.1
[M+Na-2H]- 541.07007 224.8
[M]+ 520.09485 225.5
[M]- 520.09595 225.5
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.