CID 793026

2-(3,5-dimethyl-1-phenyl-1h-pyrazol-4-yl)acetic acid

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC1=C(C(=NN1C2=CC=CC=C2)C)CC(=O)O
InChI
InChI=1S/C13H14N2O2/c1-9-12(8-13(16)17)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey
MPWLWTMWAUYATE-UHFFFAOYSA-N
Compound name
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

230.10553 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 151.0
[M+Na]+ 253.09475 160.3
[M-H]- 229.09825 154.6
[M+NH4]+ 248.13935 167.8
[M+K]+ 269.06869 156.6
[M+H-H2O]+ 213.10279 143.4
[M+HCOO]- 275.10373 172.1
[M+CH3COO]- 289.11938 189.2
[M+Na-2H]- 251.08020 153.3
[M]+ 230.10498 152.5
[M]- 230.10608 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe