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
2
Annotation Hits

0
References

28
Patents

262.19327 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.200546 166.8
[M+Na]+ 285.182488 171.5
[M-H]- 261.185994 169.4
[M+NH4]+ 280.227093 183.7
[M+K]+ 301.156428 169.0
[M+H-H2O]+ 245.190530 160.3
[M+HCOO]- 307.191471 186.9
[M+CH3COO]- 321.207121 198.4
[M+Na-2H]- 283.167936 170.2
[M]+ 262.19272142 170.6
[M]- 262.19381858 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