CID 442402

Thujopsene

Structural Information

Molecular Formula
C15H24
SMILES
CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C
InChI
InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1
InChIKey
WXQGPFZDVCRBME-QEJZJMRPSA-N
Compound name
(1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

26
References

899
Patents

204.1878 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.195076 150.6
[M+Na]+ 227.177018 159.6
[M-H]- 203.180524 157.3
[M+NH4]+ 222.221623 172.4
[M+K]+ 243.150958 158.2
[M+H-H2O]+ 187.185060 145.8
[M+HCOO]- 249.186001 166.3
[M+CH3COO]- 263.201651 163.0
[M+Na-2H]- 225.162466 157.3
[M]+ 204.18725142 151.4
[M]- 204.18834858 151.4
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