CID 521710

Alpha-patchoulene

Structural Information

Molecular Formula
C15H24
SMILES
CC1CCC23C1CC(C2(C)C)CC=C3C
InChI
InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3
InChIKey
KVQOADNSNSUAJT-UHFFFAOYSA-N
Compound name
4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-9-ene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

199
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 150.4
[M+Na]+ 227.177018 158.7
[M-H]- 203.180524 155.1
[M+NH4]+ 222.221623 179.9
[M+K]+ 243.150958 154.5
[M+H-H2O]+ 187.185060 146.5
[M+HCOO]- 249.186001 168.3
[M+CH3COO]- 263.201651 163.6
[M+Na-2H]- 225.162466 152.7
[M]+ 204.18725142 149.1
[M]- 204.18834858 149.1
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