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
3
Annotation Hits

0
References

80
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 148.4
[M+Na]+ 213.12499 154.1
[M-H]- 189.12849 150.2
[M+NH4]+ 208.16959 168.2
[M+K]+ 229.09893 153.9
[M+H-H2O]+ 173.13303 139.0
[M+HCOO]- 235.13397 160.5
[M+CH3COO]- 249.14962 159.6
[M+Na-2H]- 211.11044 156.3
[M]+ 190.13522 157.6
[M]- 190.13632 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

patents stripe