CID 12729602

Dtxsid6052409

Structural Information

Molecular Formula
C13H18O
SMILES
CC1([C@H]2C[C@H]3CCC(=O)C=C3[C@@H]1C2)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+/m1/s1
InChIKey
OEFUEUWVTAXZDS-PTRXPTGYSA-N
Compound name
(1R,7R,9S)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

78
Patents

190.13577 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 138.9
[M+Na]+ 213.12499 146.4
[M+NH4]+ 208.16959 147.9
[M+K]+ 229.09893 139.0
[M-H]- 189.12849 137.3
[M+Na-2H]- 211.11044 138.5
[M]+ 190.13522 138.6
[M]- 190.13632 138.6
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