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

0
Patents

156.11504 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 128.7
[M+Na]+ 179.10426 132.9
[M-H]- 155.10776 133.0
[M+NH4]+ 174.14886 149.9
[M+K]+ 195.07820 136.6
[M+H-H2O]+ 139.11230 124.4
[M+HCOO]- 201.11324 149.9
[M+CH3COO]- 215.12889 177.9
[M+Na-2H]- 177.08971 135.7
[M]+ 156.11449 125.7
[M]- 156.11559 125.7
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