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
3
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 166.6
[M+Na]+ 245.15121 171.1
[M-H]- 221.15471 165.5
[M+NH4]+ 240.19581 184.8
[M+K]+ 261.12515 172.0
[M+H-H2O]+ 205.15925 158.5
[M+HCOO]- 267.16019 176.7
[M+CH3COO]- 281.17584 200.7
[M+Na-2H]- 243.13666 170.5
[M]+ 222.16144 178.6
[M]- 222.16254 178.6
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