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 142.5
[M+Na]+ 203.14063 151.1
[M+NH4]+ 198.18523 149.9
[M+K]+ 219.11457 146.6
[M-H]- 179.14413 145.0
[M+Na-2H]- 201.12608 146.1
[M]+ 180.15086 144.3
[M]- 180.15196 144.3
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