CID 171120410

Kh01-a

Structural Information

Molecular Formula
C13H22O3
SMILES
CC(CCCCCC1CCC(=O)O1)C(=O)C
InChI
InChI=1S/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h10,12H,3-9H2,1-2H3
InChIKey
JCBVCOYNLDBRIC-UHFFFAOYSA-N
Compound name
5-(6-methyl-7-oxooctyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.15689 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 156.1
[M+Na]+ 249.14611 160.6
[M-H]- 225.14961 159.2
[M+NH4]+ 244.19071 174.5
[M+K]+ 265.12005 160.4
[M+H-H2O]+ 209.15415 150.5
[M+HCOO]- 271.15509 175.2
[M+CH3COO]- 285.17074 191.3
[M+Na-2H]- 247.13156 155.8
[M]+ 226.15634 157.9
[M]- 226.15744 157.9
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.