CID 5463722

Zerumbodienone

Structural Information

Molecular Formula
C15H24O
SMILES
CC1CC/C=C(\C(=O)/C=C/C(CC1)(C)C)/C
InChI
InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7,9,11-12H,5-6,8,10H2,1-4H3/b11-9+,13-7-
InChIKey
CSYLYPZVYTWHKT-JNLWHAGFSA-N
Compound name
(2Z,10E)-2,6,9,9-tetramethylcycloundeca-2,10-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

220.18271 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.189986 148.5
[M+Na]+ 243.171928 155.7
[M-H]- 219.175434 150.2
[M+NH4]+ 238.216533 167.2
[M+K]+ 259.145868 154.1
[M+H-H2O]+ 203.179970 147.0
[M+HCOO]- 265.180911 168.1
[M+CH3COO]- 279.196561 187.0
[M+Na-2H]- 241.157376 150.7
[M]+ 220.18216142 144.4
[M]- 220.18325858 144.4
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