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

165
Patents

235.08446 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.091736 151.8
[M+Na]+ 258.073678 157.0
[M-H]- 234.077184 152.5
[M+NH4]+ 253.118283 167.5
[M+K]+ 274.047618 154.5
[M+H-H2O]+ 218.081720 145.6
[M+HCOO]- 280.082661 171.8
[M+CH3COO]- 294.098311 189.2
[M+Na-2H]- 256.059126 153.3
[M]+ 235.08391142 150.3
[M]- 235.08500858 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