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

297
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 158.0
[M+Na]+ 257.15121 162.7
[M-H]- 233.15471 160.7
[M+NH4]+ 252.19581 175.7
[M+K]+ 273.12515 160.7
[M+H-H2O]+ 217.15925 151.2
[M+HCOO]- 279.16019 179.3
[M+CH3COO]- 293.17584 193.6
[M+Na-2H]- 255.13666 160.4
[M]+ 234.16144 160.9
[M]- 234.16254 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