CID 73425516

Pinocarvyl isobutyrate

Structural Information

Molecular Formula
C14H22O2
SMILES
CC(C)C(=O)OC1CC2CC(C1=C)C2(C)C
InChI
InChI=1S/C14H22O2/c1-8(2)13(15)16-12-7-10-6-11(9(12)3)14(10,4)5/h8,10-12H,3,6-7H2,1-2,4-5H3
InChIKey
NXVQAQVFYPAUGZ-UHFFFAOYSA-N
Compound name
(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

222.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 153.1
[M+Na]+ 245.15121 158.0
[M+NH4]+ 240.19581 159.8
[M+K]+ 261.12515 152.2
[M-H]- 221.15471 148.3
[M+Na-2H]- 243.13666 149.0
[M]+ 222.16144 151.3
[M]- 222.16254 151.3
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