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

0
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 151.6
[M+Na]+ 278.01031 164.8
[M+NH4]+ 273.05491 157.5
[M+K]+ 293.98425 161.3
[M-H]- 254.01381 150.9
[M+Na-2H]- 275.99576 157.3
[M]+ 255.02054 153.3
[M]- 255.02164 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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