CID 21184

5105-78-2

Structural Information

Molecular Formula
C12H15NO4
SMILES
C1=CC=C(C=C1)COC(=O)NCCCC(=O)O
InChI
InChI=1S/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15)
InChIKey
STQMDRQJSNKUAW-UHFFFAOYSA-N
Compound name
4-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

755
Patents

237.10011 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 153.8
[M+Na]+ 260.08933 162.8
[M+NH4]+ 255.13393 159.5
[M+K]+ 276.06327 158.3
[M-H]- 236.09283 153.8
[M+Na-2H]- 258.07478 158.0
[M]+ 237.09956 154.6
[M]- 237.10066 154.6
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