CID 62328

Terpinyl propionate

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC(=O)OC(C)(C)C1CCC(=CC1)C
InChI
InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3
InChIKey
CMKQOKAXUWQAHG-UHFFFAOYSA-N
Compound name
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

706
Patents

210.16199 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 149.9
[M+Na]+ 233.151208 155.1
[M-H]- 209.154714 152.9
[M+NH4]+ 228.195813 169.0
[M+K]+ 249.125148 154.1
[M+H-H2O]+ 193.159250 144.6
[M+HCOO]- 255.160191 168.4
[M+CH3COO]- 269.175841 189.0
[M+Na-2H]- 231.136656 153.0
[M]+ 210.16144142 149.9
[M]- 210.16253858 149.9
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