CID 23623724

Rhodinyl phenylacetate

Structural Information

Molecular Formula
C18H26O2
SMILES
C[C@@H](CCCC(=C)C)CCOC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3/t16-/m0/s1
InChIKey
SKZDJVXLRPCFQC-INIZCTEOSA-N
Compound name
[(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

86
Patents

274.19327 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20055 170.6
[M+Na]+ 297.18249 174.0
[M-H]- 273.18599 172.7
[M+NH4]+ 292.22709 186.4
[M+K]+ 313.15643 171.1
[M+H-H2O]+ 257.19053 163.4
[M+HCOO]- 319.19147 190.0
[M+CH3COO]- 333.20712 202.5
[M+Na-2H]- 295.16794 170.1
[M]+ 274.19272 173.2
[M]- 274.19382 173.2
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