CID 43142070

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

Structural Information

Molecular Formula
C10H7ClFN3O2
SMILES
CC1=C(N=NN1C2=CC(=C(C=C2)F)Cl)C(=O)O
InChI
InChI=1S/C10H7ClFN3O2/c1-5-9(10(16)17)13-14-15(5)6-2-3-8(12)7(11)4-6/h2-4H,1H3,(H,16,17)
InChIKey
NYUSHQHVBYUPLX-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

255.02109 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.02837 149.6
[M+Na]+ 278.01031 161.7
[M-H]- 254.01381 151.0
[M+NH4]+ 273.05491 164.9
[M+K]+ 293.98425 156.4
[M+H-H2O]+ 238.01835 141.1
[M+HCOO]- 300.01929 164.5
[M+CH3COO]- 314.03494 190.8
[M+Na-2H]- 275.99576 151.6
[M]+ 255.02054 151.7
[M]- 255.02164 151.7
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.