CID 20074

Adipic acid, benzyl butyl ester

Structural Information

Molecular Formula
C17H24O4
SMILES
CCCCOC(=O)CCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C17H24O4/c1-2-3-13-20-16(18)11-7-8-12-17(19)21-14-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3
InChIKey
VRFMFQHSDWKYDM-UHFFFAOYSA-N
Compound name
6-O-benzyl 1-O-butyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1264
Patents

292.16745 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.174726 172.1
[M+Na]+ 315.156668 176.1
[M-H]- 291.160174 174.4
[M+NH4]+ 310.201273 187.2
[M+K]+ 331.130608 174.1
[M+H-H2O]+ 275.164710 164.5
[M+HCOO]- 337.165651 193.3
[M+CH3COO]- 351.181301 202.0
[M+Na-2H]- 313.142116 173.5
[M]+ 292.16690142 177.9
[M]- 292.16799858 177.9
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