CID 570507

Cascarilladiene

Structural Information

Molecular Formula
C15H24
SMILES
CC1CC(C2=CC(=CCC12C)C)C(C)C
InChI
InChI=1S/C15H24/c1-10(2)13-9-12(4)15(5)7-6-11(3)8-14(13)15/h6,8,10,12-13H,7,9H2,1-5H3
InChIKey
IVBZYUKCNLJUDA-UHFFFAOYSA-N
Compound name
3,3a,6-trimethyl-1-propan-2-yl-1,2,3,4-tetrahydroindene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

204.1878 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 149.2
[M+Na]+ 227.17702 157.0
[M-H]- 203.18052 153.8
[M+NH4]+ 222.22162 174.0
[M+K]+ 243.15096 153.9
[M+H-H2O]+ 187.18506 144.8
[M+HCOO]- 249.18600 168.5
[M+CH3COO]- 263.20165 191.4
[M+Na-2H]- 225.16247 150.8
[M]+ 204.18725 148.6
[M]- 204.18835 148.6
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