CID 53673956

Nonylbenzoate, branched and linear

Structural Information

Molecular Formula
C16H24O2
SMILES
CC(C)CCCCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C16H24O2/c1-14(2)10-6-3-4-9-13-18-16(17)15-11-7-5-8-12-15/h5,7-8,11-12,14H,3-4,6,9-10,13H2,1-2H3
InChIKey
BBVARVTURNYWGV-UHFFFAOYSA-N
Compound name
7-methyloctyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1081
Patents

248.17763 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.18491 162.7
[M+Na]+ 271.16685 166.9
[M-H]- 247.17035 165.2
[M+NH4]+ 266.21145 179.8
[M+K]+ 287.14079 164.7
[M+H-H2O]+ 231.17489 155.7
[M+HCOO]- 293.17583 183.6
[M+CH3COO]- 307.19148 196.6
[M+Na-2H]- 269.15230 164.6
[M]+ 248.17708 166.0
[M]- 248.17818 166.0
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