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

277
Patents

234.16199 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 157.2
[M+Na]+ 257.15121 168.5
[M+NH4]+ 252.19581 164.9
[M+K]+ 273.12515 161.5
[M-H]- 233.15471 158.8
[M+Na-2H]- 255.13666 162.7
[M]+ 234.16144 159.2
[M]- 234.16254 159.2
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