CID 2764581

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

Structural Information

Molecular Formula
C11H10FN3O2
SMILES
CC1=C(N=NN1CC2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C11H10FN3O2/c1-7-10(11(16)17)13-14-15(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,16,17)
InChIKey
ATHWFQXBAUJWOW-UHFFFAOYSA-N
Compound name
1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

235.0757 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.08298 151.7
[M+Na]+ 258.06492 163.7
[M+NH4]+ 253.10952 157.2
[M+K]+ 274.03886 160.5
[M-H]- 234.06842 150.9
[M+Na-2H]- 256.05037 157.2
[M]+ 235.07515 152.8
[M]- 235.07625 152.8
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

patents stripe