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]+ 219.076416 152.9
[M+Na]+ 241.058358 159.9
[M-H]- 217.061864 154.4
[M+NH4]+ 236.102963 167.8
[M+K]+ 257.032298 157.5
[M+H-H2O]+ 201.066400 139.9
[M+HCOO]- 263.067341 170.8
[M+CH3COO]- 277.082991 198.9
[M+Na-2H]- 239.043806 155.3
[M]+ 218.06859142 146.5
[M]- 218.06968858 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.