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 152.9
[M+Na]+ 241.05836 159.9
[M-H]- 217.06186 154.4
[M+NH4]+ 236.10296 167.8
[M+K]+ 257.03230 157.5
[M+H-H2O]+ 201.06640 139.9
[M+HCOO]- 263.06734 170.8
[M+CH3COO]- 277.08299 198.9
[M+Na-2H]- 239.04381 155.3
[M]+ 218.06859 146.5
[M]- 218.06969 146.5
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.