CID 106593

6-methylheptyl benzoate

Structural Information

Molecular Formula
C15H22O2
SMILES
CC(C)CCCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C15H22O2/c1-13(2)9-5-4-8-12-17-15(16)14-10-6-3-7-11-14/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3
InChIKey
ONAJCHYEVMVJQN-UHFFFAOYSA-N
Compound name
6-methylheptyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

338
Patents

234.16199 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 158.0
[M+Na]+ 257.151208 162.7
[M-H]- 233.154714 160.7
[M+NH4]+ 252.195813 175.7
[M+K]+ 273.125148 160.7
[M+H-H2O]+ 217.159250 151.2
[M+HCOO]- 279.160191 179.3
[M+CH3COO]- 293.175841 193.6
[M+Na-2H]- 255.136656 160.4
[M]+ 234.16144142 160.9
[M]- 234.16253858 160.9
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