CID 167742375

2-fluoro-3-(1-methyl-1h-1,2,3-triazol-4-yl)prop-2-enoic acid

Structural Information

Molecular Formula
C6H6FN3O2
SMILES
CN1C=C(N=N1)/C=C(/C(=O)O)\F
InChI
InChI=1S/C6H6FN3O2/c1-10-3-4(8-9-10)2-5(7)6(11)12/h2-3H,1H3,(H,11,12)/b5-2-
InChIKey
PGWHTYSTAIYZLD-DJWKRKHSSA-N
Compound name
(Z)-2-fluoro-3-(1-methyltriazol-4-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

171.0444 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.051676 132.3
[M+Na]+ 194.033618 141.5
[M-H]- 170.037124 129.8
[M+NH4]+ 189.078223 149.7
[M+K]+ 210.007558 139.7
[M+H-H2O]+ 154.041660 124.2
[M+HCOO]- 216.042601 151.0
[M+CH3COO]- 230.058251 175.1
[M+Na-2H]- 192.019066 135.4
[M]+ 171.04385142 130.9
[M]- 171.04494858 130.9
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