CID 98199

5618-98-4

Structural Information

Molecular Formula
C17H17NO5
SMILES
C1=CC=C(C=C1)COC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)
InChIKey
MCRMUCXATQAAMN-UHFFFAOYSA-N
Compound name
3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

985
Patents

315.1107 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11798 173.0
[M+Na]+ 338.09992 182.9
[M+NH4]+ 333.14452 178.0
[M+K]+ 354.07386 178.6
[M-H]- 314.10342 174.5
[M+Na-2H]- 336.08537 178.5
[M]+ 315.11015 174.4
[M]- 315.11125 174.4
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