CID 17024830

2-[3,5-bis(difluoromethyl)-1h-pyrazol-1-yl]propanoic acid

Structural Information

Molecular Formula
C8H8F4N2O2
SMILES
CC(C(=O)O)N1C(=CC(=N1)C(F)F)C(F)F
InChI
InChI=1S/C8H8F4N2O2/c1-3(8(15)16)14-5(7(11)12)2-4(13-14)6(9)10/h2-3,6-7H,1H3,(H,15,16)
InChIKey
NELRRJQUCQJLEC-UHFFFAOYSA-N
Compound name
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.05219 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.05947 144.1
[M+Na]+ 263.04141 152.5
[M-H]- 239.04491 139.1
[M+NH4]+ 258.08601 159.9
[M+K]+ 279.01535 150.7
[M+H-H2O]+ 223.04945 134.2
[M+HCOO]- 285.05039 158.0
[M+CH3COO]- 299.06604 191.3
[M+Na-2H]- 261.02686 141.6
[M]+ 240.05164 139.2
[M]- 240.05274 139.2
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

No patent data available for this compound.