CID 7131733

3-(1-phenyl-1h-pyrazol-4-yl)propanoic acid

Structural Information

Molecular Formula
C12H12N2O2
SMILES
C1=CC=C(C=C1)N2C=C(C=N2)CCC(=O)O
InChI
InChI=1S/C12H12N2O2/c15-12(16)7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,15,16)
InChIKey
NBHCOIXHQRCPQV-UHFFFAOYSA-N
Compound name
3-(1-phenylpyrazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

216.08987 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 146.9
[M+Na]+ 239.07909 154.7
[M-H]- 215.08259 149.8
[M+NH4]+ 234.12369 163.5
[M+K]+ 255.05303 151.2
[M+H-H2O]+ 199.08713 138.7
[M+HCOO]- 261.08807 168.2
[M+CH3COO]- 275.10372 183.9
[M+Na-2H]- 237.06454 151.1
[M]+ 216.08932 147.1
[M]- 216.09042 147.1
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

No patent data available for this compound.