CID 85741

Terpinyl valerate

Structural Information

Molecular Formula
C15H26O2
SMILES
CCCCC(=O)OC(C)(C)C1CCC(=CC1)C
InChI
InChI=1S/C15H26O2/c1-5-6-7-14(16)17-15(3,4)13-10-8-12(2)9-11-13/h8,13H,5-7,9-11H2,1-4H3
InChIKey
GIHNOWFSKYCHNL-UHFFFAOYSA-N
Compound name
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

238.19328 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.20056 159.3
[M+Na]+ 261.18250 163.6
[M-H]- 237.18600 161.9
[M+NH4]+ 256.22710 177.2
[M+K]+ 277.15644 162.1
[M+H-H2O]+ 221.19054 153.5
[M+HCOO]- 283.19148 177.1
[M+CH3COO]- 297.20713 195.0
[M+Na-2H]- 259.16795 161.3
[M]+ 238.19273 160.0
[M]- 238.19383 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe