CID 155937641

2229091-05-6

Structural Information

Molecular Formula
C8H10F2N2O2
SMILES
CC(C1=CN(N=C1C(F)F)C)C(=O)O
InChI
InChI=1S/C8H10F2N2O2/c1-4(8(13)14)5-3-12(2)11-6(5)7(9)10/h3-4,7H,1-2H3,(H,13,14)
InChIKey
MRILFWNOJDZIGS-UHFFFAOYSA-N
Compound name
2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.07103 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07831 139.7
[M+Na]+ 227.06025 148.4
[M-H]- 203.06375 137.4
[M+NH4]+ 222.10485 157.3
[M+K]+ 243.03419 146.9
[M+H-H2O]+ 187.06829 131.6
[M+HCOO]- 249.06923 156.8
[M+CH3COO]- 263.08488 184.7
[M+Na-2H]- 225.04570 139.5
[M]+ 204.07048 137.9
[M]- 204.07158 137.9
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

No patent data available for this compound.