CID 24705270

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

Structural Information

Molecular Formula
C12H13N3O2
SMILES
C1=CC=C(C=C1)N2C=C(C=N2)C(CC(=O)O)N
InChI
InChI=1S/C12H13N3O2/c13-11(6-12(16)17)9-7-14-15(8-9)10-4-2-1-3-5-10/h1-5,7-8,11H,6,13H2,(H,16,17)
InChIKey
RYXQRSVUKGBSIN-UHFFFAOYSA-N
Compound name
3-amino-3-(1-phenylpyrazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 151.0
[M+Na]+ 254.08999 157.5
[M-H]- 230.09349 153.6
[M+NH4]+ 249.13459 166.3
[M+K]+ 270.06393 154.3
[M+H-H2O]+ 214.09803 142.6
[M+HCOO]- 276.09897 171.8
[M+CH3COO]- 290.11462 189.2
[M+Na-2H]- 252.07544 153.6
[M]+ 231.10022 148.9
[M]- 231.10132 148.9
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.