CID 21160126

Pregeijerene

Structural Information

Molecular Formula
C12H18
SMILES
C/C/1=C/CC/C(=C\C=C/CC1)/C
InChI
InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3-,11-7-,12-10-
InChIKey
ACTKFDMFHYIKRY-MBDGBGPPSA-N
Compound name
(1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

162.14085 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.14813 133.2
[M+Na]+ 185.13007 139.7
[M-H]- 161.13357 134.1
[M+NH4]+ 180.17467 151.7
[M+K]+ 201.10401 138.5
[M+H-H2O]+ 145.13811 130.8
[M+HCOO]- 207.13905 155.1
[M+CH3COO]- 221.15470 176.0
[M+Na-2H]- 183.11552 138.3
[M]+ 162.14030 128.7
[M]- 162.14140 128.7
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