CID 3088753

Benzoic acid, 4-((5-(3,5-dinitrophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl)thio)-

Structural Information

Molecular Formula
C21H13N5O6S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SC3=CC=C(C=C3)C(=O)O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H13N5O6S/c27-20(28)13-6-8-18(9-7-13)33-21-23-22-19(24(21)15-4-2-1-3-5-15)14-10-16(25(29)30)12-17(11-14)26(31)32/h1-12H,(H,27,28)
InChIKey
UFMVCYZZLDLVQV-UHFFFAOYSA-N
Compound name
4-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.05865 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.06593 200.4
[M+Na]+ 486.04787 215.2
[M+NH4]+ 481.09247 204.9
[M+K]+ 502.02181 214.5
[M-H]- 462.05137 207.7
[M+Na-2H]- 484.03332 209.2
[M]+ 463.05810 204.6
[M]- 463.05920 204.6
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.