CID 3085894

Heptenal dimethyl acetal

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

COC1(CCCC=CC1)OC

InChI

InChI=1S/C9H16O2/c1-10-9(11-2)7-5-3-4-6-8-9/h3,5H,4,6-8H2,1-2H3

InChIKey

HENLVMSJPQNNOB-UHFFFAOYSA-N

Compound name

4,4-dimethoxycycloheptene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 156.11504 Da
Monoisotopic Mass: 1.8
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]+	157.122316	128.7
[M+Na]+	179.104258	132.9
[M-H]-	155.107764	133.0
[M+NH4]+	174.148863	149.9
[M+K]+	195.078198	136.6
[M+H-H2O]+	139.112300	124.4
[M+HCOO]-	201.113241	149.9
[M+CH3COO]-	215.128891	177.9
[M+Na-2H]-	177.089706	135.7
[M]+	156.11449142	125.7
[M]-	156.11558858	125.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe