CID 2763754

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

Structural Information

Molecular Formula
C10H7Cl2N3O2
SMILES
CC1=NC(=NN1C2=CC(=CC(=C2)Cl)Cl)C(=O)O
InChI
InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)
InChIKey
CZTNDZALWLHXBA-UHFFFAOYSA-N
Compound name
1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

270.99155 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.99883 152.9
[M+Na]+ 293.98077 165.1
[M-H]- 269.98427 154.8
[M+NH4]+ 289.02537 168.0
[M+K]+ 309.95471 159.2
[M+H-H2O]+ 253.98881 145.6
[M+HCOO]- 315.98975 163.5
[M+CH3COO]- 330.00540 192.7
[M+Na-2H]- 291.96622 154.7
[M]+ 270.99100 156.8
[M]- 270.99210 156.8
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