CID 3078322

120657-54-7

Structural Information

Molecular Formula
C17H26O2
SMILES
CC(C)CCCCCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C17H26O2/c1-15(2)11-7-4-3-5-10-14-19-17(18)16-12-8-6-9-13-16/h6,8-9,12-13,15H,3-5,7,10-11,14H2,1-2H3
InChIKey
HNDYULRADYGBDU-UHFFFAOYSA-N
Compound name
8-methylnonyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2592
Patents

262.19327 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.20055 167.4
[M+Na]+ 285.18249 171.2
[M-H]- 261.18599 169.6
[M+NH4]+ 280.22709 183.9
[M+K]+ 301.15643 168.7
[M+H-H2O]+ 245.19053 160.2
[M+HCOO]- 307.19147 187.9
[M+CH3COO]- 321.20712 199.6
[M+Na-2H]- 283.16794 168.7
[M]+ 262.19272 171.0
[M]- 262.19382 171.0
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