CID 131751637

(s)-3-[(cyanophenylmethyl)amino]-3-oxopropanoic acid

Structural Information

Molecular Formula
C11H10N2O3
SMILES
C1=CC=C(C=C1)C(C#N)NC(=O)CC(=O)O
InChI
InChI=1S/C11H10N2O3/c12-7-9(8-4-2-1-3-5-8)13-10(14)6-11(15)16/h1-5,9H,6H2,(H,13,14)(H,15,16)
InChIKey
WMOFHAQITVHGSC-UHFFFAOYSA-N
Compound name
3-[[cyano(phenyl)methyl]amino]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.06914 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.07642 151.2
[M+Na]+ 241.05836 160.0
[M+NH4]+ 236.10296 153.8
[M+K]+ 257.03230 152.8
[M-H]- 217.06186 144.1
[M+Na-2H]- 239.04381 152.9
[M]+ 218.06859 149.2
[M]- 218.06969 149.2
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.