CID 131752305

Cis-quinceoxepane

Structural Information

Molecular Formula
C12H20O
SMILES
CC1CCCOC(C1)/C=C\C(=C)C
InChI
InChI=1S/C12H20O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h6-7,11-12H,1,4-5,8-9H2,2-3H3/b7-6-
InChIKey
RLBHQLPVVYXAQJ-SREVYHEPSA-N
Compound name
4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]oxepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

180.15141 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.15869 136.6
[M+Na]+ 203.14063 139.1
[M-H]- 179.14413 140.8
[M+NH4]+ 198.18523 154.0
[M+K]+ 219.11457 142.2
[M+H-H2O]+ 163.14867 132.0
[M+HCOO]- 225.14961 153.9
[M+CH3COO]- 239.16526 184.8
[M+Na-2H]- 201.12608 139.5
[M]+ 180.15086 130.6
[M]- 180.15196 130.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe