CID 106936

67874-77-5

Structural Information

Molecular Formula
C18H28O2
SMILES
CC(C)CCCC(C)CCOC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C18H28O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,15-16H,7-9,12-14H2,1-3H3
InChIKey
ZLNHKBABSKKKMS-UHFFFAOYSA-N
Compound name
3,7-dimethyloctyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.20892 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 172.2
[M+Na]+ 299.19814 175.3
[M-H]- 275.20164 174.3
[M+NH4]+ 294.24274 188.0
[M+K]+ 315.17208 173.0
[M+H-H2O]+ 259.20618 164.9
[M+HCOO]- 321.20712 191.4
[M+CH3COO]- 335.22277 203.4
[M+Na-2H]- 297.18359 171.7
[M]+ 276.20837 175.5
[M]- 276.20947 175.5
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

No patent data available for this compound.