CID 3088754

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

Structural Information

Molecular Formula
C22H15N5O7S
SMILES
COC1=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/C22H15N5O7S/c1-34-18-6-4-15(5-7-18)25-20(14-10-16(26(30)31)12-17(11-14)27(32)33)23-24-22(25)35-19-8-2-13(3-9-19)21(28)29/h2-12H,1H3,(H,28,29)
InChIKey
YYTMWJJHYALKLY-UHFFFAOYSA-N
Compound name
4-[[5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.0692 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.07648 211.5
[M+Na]+ 516.05842 214.1
[M-H]- 492.06192 220.0
[M+NH4]+ 511.10302 212.5
[M+K]+ 532.03236 200.6
[M+H-H2O]+ 476.06646 208.1
[M+HCOO]- 538.06740 226.1
[M+CH3COO]- 552.08305 223.0
[M+Na-2H]- 514.04387 216.1
[M]+ 493.06865 210.2
[M]- 493.06975 210.2
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.