CID 11413703

(2s)-3-(4-hydroxyphenyl)-2-propanamidopropanoic acid

Structural Information

Molecular Formula
C12H15NO4
SMILES
CCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C12H15NO4/c1-2-11(15)13-10(12(16)17)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKey
RIUFKWHJUHBQAL-JTQLQIEISA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

237.10011 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 153.2
[M+Na]+ 260.089328 158.1
[M-H]- 236.092834 153.9
[M+NH4]+ 255.133933 168.8
[M+K]+ 276.063268 156.2
[M+H-H2O]+ 220.097370 146.9
[M+HCOO]- 282.098311 173.0
[M+CH3COO]- 296.113961 190.0
[M+Na-2H]- 258.074776 154.6
[M]+ 237.09956142 152.3
[M]- 237.10065858 152.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe