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]+ 227.164166 156.1
[M+Na]+ 249.146108 160.6
[M-H]- 225.149614 159.2
[M+NH4]+ 244.190713 174.5
[M+K]+ 265.120048 160.4
[M+H-H2O]+ 209.154150 150.5
[M+HCOO]- 271.155091 175.2
[M+CH3COO]- 285.170741 191.3
[M+Na-2H]- 247.131556 155.8
[M]+ 226.15634142 157.9
[M]- 226.15743858 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.