CID 2764581

885950-27-6

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

24
Patents

235.0757 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.082976 149.0
[M+Na]+ 258.064918 159.1
[M-H]- 234.068424 150.1
[M+NH4]+ 253.109523 164.0
[M+K]+ 274.038858 155.3
[M+H-H2O]+ 218.072960 139.8
[M+HCOO]- 280.073901 168.3
[M+CH3COO]- 294.089551 188.8
[M+Na-2H]- 256.050366 151.7
[M]+ 235.07515142 149.2
[M]- 235.07624858 149.2
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