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]+ 271.998826 152.9
[M+Na]+ 293.980768 165.1
[M-H]- 269.984274 154.8
[M+NH4]+ 289.025373 168.0
[M+K]+ 309.954708 159.2
[M+H-H2O]+ 253.988810 145.6
[M+HCOO]- 315.989751 163.5
[M+CH3COO]- 330.005401 192.7
[M+Na-2H]- 291.966216 154.7
[M]+ 270.99100142 156.8
[M]- 270.99209858 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.