CID 543693

2549-59-9

Structural Information

Molecular Formula
C7H12O2
SMILES
CC1CCCCC(=O)O1
InChI
InChI=1S/C7H12O2/c1-6-4-2-3-5-7(8)9-6/h6H,2-5H2,1H3
InChIKey
WZRNGGFHDMOCEA-UHFFFAOYSA-N
Compound name
7-methyloxepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1505
Patents

128.08372 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 118.6
[M+Na]+ 151.07294 122.8
[M-H]- 127.07644 123.5
[M+NH4]+ 146.11754 137.9
[M+K]+ 167.04688 127.7
[M+H-H2O]+ 111.08098 114.4
[M+HCOO]- 173.08192 138.4
[M+CH3COO]- 187.09757 173.0
[M+Na-2H]- 149.05839 125.2
[M]+ 128.08317 113.6
[M]- 128.08427 113.6
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

No patent data available for this compound.