CID 838346

1-(3-chlorophenyl)-5-methyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H8ClN3O2
SMILES
CC1=C(N=NN1C2=CC(=CC=C2)Cl)C(=O)O
InChI
InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-3-7(11)5-8/h2-5H,1H3,(H,15,16)
InChIKey
KIIHNAFDWWCCQJ-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

237.0305 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.037776 147.8
[M+Na]+ 260.019718 158.9
[M-H]- 236.023224 150.1
[M+NH4]+ 255.064323 163.6
[M+K]+ 275.993658 154.1
[M+H-H2O]+ 220.027760 139.9
[M+HCOO]- 282.028701 163.6
[M+CH3COO]- 296.044351 186.9
[M+Na-2H]- 258.005166 151.0
[M]+ 237.02995142 150.4
[M]- 237.03104858 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe