CID 392707

2,2-dimethyl-4,7-dihydro-1,3-dioxepine

Structural Information

Molecular Formula
C7H12O2
SMILES
CC1(OCC=CCO1)C
InChI
InChI=1S/C7H12O2/c1-7(2)8-5-3-4-6-9-7/h3-4H,5-6H2,1-2H3
InChIKey
ATZGUXPLGMKHOR-UHFFFAOYSA-N
Compound name
2,2-dimethyl-4,7-dihydro-1,3-dioxepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

72
Patents

128.08372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 118.0
[M+Na]+ 151.072938 123.0
[M-H]- 127.076444 123.8
[M+NH4]+ 146.117543 137.9
[M+K]+ 167.046878 128.8
[M+H-H2O]+ 111.080980 114.1
[M+HCOO]- 173.081921 138.1
[M+CH3COO]- 187.097571 172.2
[M+Na-2H]- 149.058386 128.1
[M]+ 128.08317142 115.4
[M]- 128.08426858 115.4
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