CID 114689993

2228910-88-9

Structural Information

Molecular Formula
C5H5F2N3O2
SMILES
CN1C(=CN=N1)C(C(=O)O)(F)F
InChI
InChI=1S/C5H5F2N3O2/c1-10-3(2-8-9-10)5(6,7)4(11)12/h2H,1H3,(H,11,12)
InChIKey
LVEZYYQPWVPGRE-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(3-methyltriazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.03499 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04227 131.3
[M+Na]+ 200.02421 141.2
[M-H]- 176.02771 127.7
[M+NH4]+ 195.06881 148.5
[M+K]+ 215.99815 139.8
[M+H-H2O]+ 160.03225 123.0
[M+HCOO]- 222.03319 148.3
[M+CH3COO]- 236.04884 175.9
[M+Na-2H]- 198.00966 136.4
[M]+ 177.03444 129.1
[M]- 177.03554 129.1
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

No patent data available for this compound.