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

6
Patents

180.15141 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.158686 136.6
[M+Na]+ 203.140628 139.1
[M-H]- 179.144134 140.8
[M+NH4]+ 198.185233 154.0
[M+K]+ 219.114568 142.2
[M+H-H2O]+ 163.148670 132.0
[M+HCOO]- 225.149611 153.9
[M+CH3COO]- 239.165261 184.8
[M+Na-2H]- 201.126076 139.5
[M]+ 180.15086142 130.6
[M]- 180.15195858 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