CID 9102256

3-[2-(4-fluorophenyl)-5-methyl-3-oxo-2,3-dihydro-1h-pyrazol-4-yl]propanoic acid

Structural Information

Molecular Formula
C13H13FN2O3
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)F)CCC(=O)O
InChI
InChI=1S/C13H13FN2O3/c1-8-11(6-7-12(17)18)13(19)16(15-8)10-4-2-9(14)3-5-10/h2-5,15H,6-7H2,1H3,(H,17,18)
InChIKey
SRQRKLWNQHQGJW-UHFFFAOYSA-N
Compound name
3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.09103 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.09831 156.2
[M+Na]+ 287.08025 166.0
[M-H]- 263.08375 157.4
[M+NH4]+ 282.12485 170.9
[M+K]+ 303.05419 161.1
[M+H-H2O]+ 247.08829 147.9
[M+HCOO]- 309.08923 175.0
[M+CH3COO]- 323.10488 192.1
[M+Na-2H]- 285.06570 156.8
[M]+ 264.09048 155.8
[M]- 264.09158 155.8
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

No patent data available for this compound.