CID 458079

3-[3,5-bis(p-chlorophenyl)-1,2,4,4h-triazol-4-yl]-p-toluic acid

Structural Information

Molecular Formula
C22H15Cl2N3O2
SMILES
CC1=C(C=C(C=C1)C(=O)O)N2C(=NN=C2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H15Cl2N3O2/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
QEBQJEFQVKEBPD-UHFFFAOYSA-N
Compound name
3-[3,5-bis(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

423.05414 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.06142 197.2
[M+Na]+ 446.04336 208.2
[M-H]- 422.04686 204.9
[M+NH4]+ 441.08796 205.4
[M+K]+ 462.01730 199.1
[M+H-H2O]+ 406.05140 186.0
[M+HCOO]- 468.05234 206.0
[M+CH3COO]- 482.06799 206.3
[M+Na-2H]- 444.02881 195.5
[M]+ 423.05359 201.6
[M]- 423.05469 201.6
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.