CID 3022503

3,5,5-trimethylhexyl phenylacetate

Structural Information

Molecular Formula
C17H26O2
SMILES
CC(CCOC(=O)CC1=CC=CC=C1)CC(C)(C)C
InChI
InChI=1S/C17H26O2/c1-14(13-17(2,3)4)10-11-19-16(18)12-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3
InChIKey
VKRXQLKRLJQTEI-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.19327 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.200546 166.5
[M+Na]+ 285.182488 170.9
[M-H]- 261.185994 169.2
[M+NH4]+ 280.227093 183.3
[M+K]+ 301.156428 168.9
[M+H-H2O]+ 245.190530 160.1
[M+HCOO]- 307.191471 185.6
[M+CH3COO]- 321.207121 199.3
[M+Na-2H]- 283.167936 168.7
[M]+ 262.19272142 169.7
[M]- 262.19381858 169.7
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.