CID 28604576

3-fluoro-4-(1h-1,2,4-triazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C9H6FN3O2
SMILES
C1=CC(=C(C=C1C(=O)O)F)N2C=NC=N2
InChI
InChI=1S/C9H6FN3O2/c10-7-3-6(9(14)15)1-2-8(7)13-5-11-4-12-13/h1-5H,(H,14,15)
InChIKey
FYAPQLBJDAVMRQ-UHFFFAOYSA-N
Compound name
3-fluoro-4-(1,2,4-triazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

207.0444 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.05168 139.8
[M+Na]+ 230.03362 149.9
[M-H]- 206.03712 140.8
[M+NH4]+ 225.07822 155.6
[M+K]+ 246.00756 146.5
[M+H-H2O]+ 190.04166 130.6
[M+HCOO]- 252.04260 159.7
[M+CH3COO]- 266.05825 181.6
[M+Na-2H]- 228.01907 144.3
[M]+ 207.04385 138.8
[M]- 207.04495 138.8
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