CID 101731

Beta-patchoulene

Structural Information

Molecular Formula
C15H24
SMILES
CC1CCC2=C1CC3CCC2(C3(C)C)C
InChI
InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3
InChIKey
CSKINCSXMLCMAR-UHFFFAOYSA-N
Compound name
1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-ene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

15
References

404
Patents

204.1878 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 151.1
[M+Na]+ 227.17702 159.8
[M-H]- 203.18052 155.1
[M+NH4]+ 222.22162 181.0
[M+K]+ 243.15096 155.3
[M+H-H2O]+ 187.18506 147.4
[M+HCOO]- 249.18600 168.7
[M+CH3COO]- 263.20165 164.2
[M+Na-2H]- 225.16247 153.8
[M]+ 204.18725 149.8
[M]- 204.18835 149.8
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