CID 131752304

Quinceoxepine

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CC1=CCCOC(C1)/C=C\C(=C)C

InChI

InChI=1S/C12H18O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h5-7,12H,1,4,8-9H2,2-3H3/b7-6-

InChIKey

JEUOOEBZKFVZGG-SREVYHEPSA-N

Compound name

4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 178.13577 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	179.14305	140.8
[M+Na]+	201.12499	150.3
[M+NH4]+	196.16959	148.2
[M+K]+	217.09893	145.6
[M-H]-	177.12849	143.4
[M+Na-2H]-	199.11044	145.2
[M]+	178.13522	142.8
[M]-	178.13632	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe