CID 293202

Nsc159537

Structural Information

Molecular Formula
C22H15BrClN3O2
SMILES
CC1=C(C=C(C=C1)C(=O)O)N2C(=NN=C2C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H15BrClN3O2/c1-13-2-3-16(22(28)29)12-19(13)27-20(14-4-8-17(23)9-5-14)25-26-21(27)15-6-10-18(24)11-7-15/h2-12H,1H3,(H,28,29)
InChIKey
QTZODNCIYHEJBY-UHFFFAOYSA-N
Compound name
3-[3-(4-bromophenyl)-5-(4-chlorophenyl)-1,2,4-triazol-4-yl]-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.00363 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.01091 199.2
[M+Na]+ 489.99285 212.1
[M-H]- 465.99635 210.0
[M+NH4]+ 485.03745 209.4
[M+K]+ 505.96679 197.3
[M+H-H2O]+ 450.00089 195.6
[M+HCOO]- 512.00183 211.3
[M+CH3COO]- 526.01748 210.4
[M+Na-2H]- 487.97830 199.6
[M]+ 467.00308 220.6
[M]- 467.00418 220.6
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.