CID 43652277

1-(2,6-dichlorophenyl)-5-methyl-1h-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C10H7Cl2N3O2
SMILES
CC1=NC(=NN1C2=C(C=CC=C2Cl)Cl)C(=O)O
InChI
InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-6(11)3-2-4-7(8)12/h2-4H,1H3,(H,16,17)
InChIKey
MADPRXZRBSFAKV-UHFFFAOYSA-N
Compound name
1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.