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

40
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 169.0
[M+Na]+ 322.10497 173.6
[M-H]- 298.10847 173.8
[M+NH4]+ 317.14957 182.4
[M+K]+ 338.07891 170.4
[M+H-H2O]+ 282.11301 160.6
[M+HCOO]- 344.11395 191.1
[M+CH3COO]- 358.12960 201.7
[M+Na-2H]- 320.09042 172.2
[M]+ 299.11520 169.7
[M]- 299.11630 169.7
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