CID 21159064

Beta-humulene

Structural Information

Molecular Formula
C15H24
SMILES
C/C/1=C/CC(/C=C\CC(=C)CCC1)(C)C
InChI
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6-,14-10-
InChIKey
HAVYZKHVTLAPDZ-PRUKLFJYSA-N
Compound name
(1Z,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

257
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 146.2
[M+Na]+ 227.17702 152.4
[M-H]- 203.18052 147.4
[M+NH4]+ 222.22162 165.2
[M+K]+ 243.15096 150.4
[M+H-H2O]+ 187.18506 144.5
[M+HCOO]- 249.18600 165.5
[M+CH3COO]- 263.20165 184.0
[M+Na-2H]- 225.16247 148.9
[M]+ 204.18725 140.2
[M]- 204.18835 140.2
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