CID 11116079

Cis-2-methyl-5-hexanolide

Structural Information

Molecular Formula
C7H12O2
SMILES
C[C@@H]1CC[C@@H](OC1=O)C
InChI
InChI=1S/C7H12O2/c1-5-3-4-6(2)9-7(5)8/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKey
QVPKQLPQAUWJAE-RITPCOANSA-N
Compound name
(3R,6S)-3,6-dimethyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

128.08372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 123.8
[M+Na]+ 151.07294 131.2
[M-H]- 127.07644 128.1
[M+NH4]+ 146.11754 145.0
[M+K]+ 167.04688 131.9
[M+H-H2O]+ 111.08098 119.1
[M+HCOO]- 173.08192 144.4
[M+CH3COO]- 187.09757 171.7
[M+Na-2H]- 149.05839 129.9
[M]+ 128.08317 122.3
[M]- 128.08427 122.3
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