CID 556977

6-methyloctahydrocoumarin

Structural Information

Molecular Formula
C10H16O2
SMILES
CC1CCC2C(C1)CCC(=O)O2
InChI
InChI=1S/C10H16O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h7-9H,2-6H2,1H3
InChIKey
VALMPMKNWNIVDM-UHFFFAOYSA-N
Compound name
6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.11504 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 135.0
[M+Na]+ 191.104258 140.4
[M-H]- 167.107764 139.2
[M+NH4]+ 186.148863 155.2
[M+K]+ 207.078198 140.0
[M+H-H2O]+ 151.112300 129.5
[M+HCOO]- 213.113241 151.5
[M+CH3COO]- 227.128891 179.1
[M+Na-2H]- 189.089706 140.5
[M]+ 168.11449142 130.3
[M]- 168.11558858 130.3
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.