CID 3690024

23135-50-4

Structural Information

Molecular Formula
C13H17NO4
SMILES
C1=CC=C(C=C1)COC(=O)NCCCCC(=O)O
InChI
InChI=1S/C13H17NO4/c15-12(16)8-4-5-9-14-13(17)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,17)(H,15,16)
InChIKey
QYYPKLYDFCYGPG-UHFFFAOYSA-N
Compound name
5-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

251.11575 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 158.3
[M+Na]+ 274.10497 167.0
[M+NH4]+ 269.14957 163.8
[M+K]+ 290.07891 162.3
[M-H]- 250.10847 158.2
[M+Na-2H]- 272.09042 162.2
[M]+ 251.11520 159.0
[M]- 251.11630 159.0
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

patents stripe