CID 97829

(z)-thujopsene

Structural Information

Molecular Formula
C15H24
SMILES
CC1=CCC2(CCCC(C23C1C3)(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
InChIKey
WXQGPFZDVCRBME-UHFFFAOYSA-N
Compound name
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

730
Patents

204.1878 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 150.6
[M+Na]+ 227.17702 159.6
[M-H]- 203.18052 157.3
[M+NH4]+ 222.22162 172.4
[M+K]+ 243.15096 158.2
[M+H-H2O]+ 187.18506 145.8
[M+HCOO]- 249.18600 166.3
[M+CH3COO]- 263.20165 163.0
[M+Na-2H]- 225.16247 157.3
[M]+ 204.18725 151.4
[M]- 204.18835 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