CID 28210781

(2s)-3-(4-hydroxyphenyl)-2-(prop-2-enamido)propanoic acid

Structural Information

Molecular Formula
C12H13NO4
SMILES
C=CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C12H13NO4/c1-2-11(15)13-10(12(16)17)7-8-3-5-9(14)6-4-8/h2-6,10,14H,1,7H2,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKey
ISPFRDAWONQRSH-JTQLQIEISA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-(prop-2-enoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

205
Patents

235.08446 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 151.8
[M+Na]+ 258.07368 157.0
[M-H]- 234.07718 152.5
[M+NH4]+ 253.11828 167.5
[M+K]+ 274.04762 154.5
[M+H-H2O]+ 218.08172 145.6
[M+HCOO]- 280.08266 171.8
[M+CH3COO]- 294.09831 189.2
[M+Na-2H]- 256.05913 153.3
[M]+ 235.08391 150.3
[M]- 235.08501 150.3
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

patents stripe