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
1
Annotation Hits

0
References

46
Patents

128.08372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 123.6
[M+Na]+ 151.07294 133.9
[M+NH4]+ 146.11754 133.0
[M+K]+ 167.04688 128.9
[M-H]- 127.07644 127.7
[M+Na-2H]- 149.05839 130.6
[M]+ 128.08317 126.4
[M]- 128.08427 126.4
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