CID 3034843

Einecs 270-397-5

Structural Information

Molecular Formula
C13H18O
SMILES
CC1([C@H]2CC1CC3C2=CC(=O)CC3)C
InChI
InChI=1S/C13H18O/c1-13(2)9-5-8-3-4-10(14)7-11(8)12(13)6-9/h7-9,12H,3-6H2,1-2H3/t8?,9?,12-/m0/s1
InChIKey
OEFUEUWVTAXZDS-KWPJZBAWSA-N
Compound name
(1R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

75
Patents

190.13577 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 148.4
[M+Na]+ 213.124988 154.1
[M-H]- 189.128494 150.2
[M+NH4]+ 208.169593 168.2
[M+K]+ 229.098928 153.9
[M+H-H2O]+ 173.133030 139.0
[M+HCOO]- 235.133971 160.5
[M+CH3COO]- 249.149621 159.6
[M+Na-2H]- 211.110436 156.3
[M]+ 190.13522142 157.6
[M]- 190.13631858 157.6
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

No patent data available for this compound.