CID 16771504

926249-83-4

Structural Information

Molecular Formula
C13H13FN2O2
SMILES
CC1=C(C(=NN1C2=CC=C(C=C2)F)C)CC(=O)O
InChI
InChI=1S/C13H13FN2O2/c1-8-12(7-13(17)18)9(2)16(15-8)11-5-3-10(14)4-6-11/h3-6H,7H2,1-2H3,(H,17,18)
InChIKey
TYGSEAARXZYDNY-UHFFFAOYSA-N
Compound name
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

248.0961 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10338 153.3
[M+Na]+ 271.08532 163.5
[M-H]- 247.08882 155.9
[M+NH4]+ 266.12992 169.6
[M+K]+ 287.05926 159.4
[M+H-H2O]+ 231.09336 144.9
[M+HCOO]- 293.09430 173.3
[M+CH3COO]- 307.10995 193.1
[M+Na-2H]- 269.07077 154.3
[M]+ 248.09555 154.1
[M]- 248.09665 154.1
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

patents stripe