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

695
Patents

210.16199 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 149.9
[M+Na]+ 233.15121 155.1
[M-H]- 209.15471 152.9
[M+NH4]+ 228.19581 169.0
[M+K]+ 249.12515 154.1
[M+H-H2O]+ 193.15925 144.6
[M+HCOO]- 255.16019 168.4
[M+CH3COO]- 269.17584 189.0
[M+Na-2H]- 231.13666 153.0
[M]+ 210.16144 149.9
[M]- 210.16254 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