CID 104896965

(2s)-2-phenyl-2-{[(prop-2-en-1-yloxy)carbonyl]amino}acetic acid

Structural Information

Molecular Formula
C12H13NO4
SMILES
C=CCOC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H13NO4/c1-2-8-17-12(16)13-10(11(14)15)9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKey
VKLQWRQOSFXTSM-JTQLQIEISA-N
Compound name
(2S)-2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.08446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 152.2
[M+Na]+ 258.07368 156.9
[M-H]- 234.07718 153.9
[M+NH4]+ 253.11828 168.3
[M+K]+ 274.04762 155.2
[M+H-H2O]+ 218.08172 145.5
[M+HCOO]- 280.08266 173.7
[M+CH3COO]- 294.09831 189.6
[M+Na-2H]- 256.05913 154.8
[M]+ 235.08391 152.0
[M]- 235.08501 152.0
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.