CID 11075409

Adipic acid monobenzyl ester

Structural Information

Molecular Formula
C13H16O4
SMILES
C1=CC=C(C=C1)COC(=O)CCCCC(=O)O
InChI
InChI=1S/C13H16O4/c14-12(15)8-4-5-9-13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)
InChIKey
CQSWISNVQPOAEM-UHFFFAOYSA-N
Compound name
6-oxo-6-phenylmethoxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

498
Patents

236.10486 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 153.8
[M+Na]+ 259.094078 158.9
[M-H]- 235.097584 155.3
[M+NH4]+ 254.138683 170.4
[M+K]+ 275.068018 157.0
[M+H-H2O]+ 219.102120 147.2
[M+HCOO]- 281.103061 174.8
[M+CH3COO]- 295.118711 188.1
[M+Na-2H]- 257.079526 156.8
[M]+ 236.10431142 156.2
[M]- 236.10540858 156.2
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