CID 5281520

Humulene

Structural Information

Molecular Formula
C15H24
SMILES
C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C
InChI
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+
InChIKey
FAMPSKZZVDUYOS-HRGUGZIWSA-N
Compound name
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

347
References

15934
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 145.7
[M+Na]+ 227.17702 152.6
[M-H]- 203.18052 147.3
[M+NH4]+ 222.22162 164.8
[M+K]+ 243.15096 151.0
[M+H-H2O]+ 187.18506 143.8
[M+HCOO]- 249.18600 166.2
[M+CH3COO]- 263.20165 184.5
[M+Na-2H]- 225.16247 149.4
[M]+ 204.18725 141.8
[M]- 204.18835 141.8
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