CID 6436059

Bornelone

Structural Information

Molecular Formula
C14H20O
SMILES
CC(=O)/C=C/C=C\1/C2CCC(C2)C1(C)C
InChI
InChI=1S/C14H20O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h4-6,11-12H,7-9H2,1-3H3/b5-4+,13-6-
InChIKey
WDMFHQNUSVLQMS-XFYQWYMDSA-N
Compound name
(E,5Z)-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)pent-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

1293
Patents

204.15141 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.158686 152.1
[M+Na]+ 227.140628 159.4
[M-H]- 203.144134 154.7
[M+NH4]+ 222.185233 178.6
[M+K]+ 243.114568 155.4
[M+H-H2O]+ 187.148670 148.7
[M+HCOO]- 249.149611 171.4
[M+CH3COO]- 263.165261 187.3
[M+Na-2H]- 225.126076 152.5
[M]+ 204.15086142 151.1
[M]- 204.15195858 151.1
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