CID 307132

2-methyl-1,3-dioxepane

Structural Information

Molecular Formula
C6H12O2
SMILES
CC1OCCCCO1
InChI
InChI=1S/C6H12O2/c1-6-7-4-2-3-5-8-6/h6H,2-5H2,1H3
InChIKey
ANLROAHEORYNKS-UHFFFAOYSA-N
Compound name
2-methyl-1,3-dioxepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

116.08373 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.09101 115.8
[M+Na]+ 139.07295 119.2
[M-H]- 115.07645 120.9
[M+NH4]+ 134.11755 134.0
[M+K]+ 155.04689 125.6
[M+H-H2O]+ 99.080990 111.4
[M+HCOO]- 161.08193 134.8
[M+CH3COO]- 175.09758 170.1
[M+Na-2H]- 137.05840 124.4
[M]+ 116.08318 111.2
[M]- 116.08428 111.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe