CID 19428190

121632-81-3

Structural Information

Molecular Formula
C17H17NO4
SMILES
C1=CC=C(C=C1)COC(=O)NCCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H17NO4/c19-16(20)15-8-6-13(7-9-15)10-11-18-17(21)22-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,18,21)(H,19,20)
InChIKey
BMIPQGLSIWHHQW-UHFFFAOYSA-N
Compound name
4-[2-(phenylmethoxycarbonylamino)ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

299.11575 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 170.1
[M+Na]+ 322.10497 181.4
[M+NH4]+ 317.14957 176.2
[M+K]+ 338.07891 175.4
[M-H]- 298.10847 172.9
[M+Na-2H]- 320.09042 177.1
[M]+ 299.11520 172.2
[M]- 299.11630 172.2
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