CID 3088751

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

Structural Information

Molecular Formula
C22H15N5O6S
SMILES
CC1=CC=CC=C1N2C(=NN=C2SC3=CC=C(C=C3)C(=O)O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C22H15N5O6S/c1-13-4-2-3-5-19(13)25-20(15-10-16(26(30)31)12-17(11-15)27(32)33)23-24-22(25)34-18-8-6-14(7-9-18)21(28)29/h2-12H,1H3,(H,28,29)
InChIKey
WOTSYJPSVKPTAH-UHFFFAOYSA-N
Compound name
4-[[5-(3,5-dinitrophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.0743 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.08158 209.0
[M+Na]+ 500.06352 212.2
[M-H]- 476.06702 217.5
[M+NH4]+ 495.10812 210.9
[M+K]+ 516.03746 197.9
[M+H-H2O]+ 460.07156 205.9
[M+HCOO]- 522.07250 223.5
[M+CH3COO]- 536.08815 221.0
[M+Na-2H]- 498.04897 213.0
[M]+ 477.07375 206.6
[M]- 477.07485 206.6
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.