CID 105384

Benzyl neodecanoate

Structural Information

Molecular Formula
C17H26O2
SMILES
CC(C)(C)CCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C17H26O2/c1-17(2,3)13-9-5-8-12-16(18)19-14-15-10-6-4-7-11-15/h4,6-7,10-11H,5,8-9,12-14H2,1-3H3
InChIKey
YBWIAFJEJVDRGT-UHFFFAOYSA-N
Compound name
benzyl 7,7-dimethyloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

262.19327 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.20055 166.8
[M+Na]+ 285.18249 171.5
[M-H]- 261.18599 169.4
[M+NH4]+ 280.22709 183.7
[M+K]+ 301.15643 169.0
[M+H-H2O]+ 245.19053 160.3
[M+HCOO]- 307.19147 186.9
[M+CH3COO]- 321.20712 198.4
[M+Na-2H]- 283.16794 170.2
[M]+ 262.19272 170.6
[M]- 262.19382 170.6
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