CID 171121384

Yt02-b

Structural Information

Molecular Formula
C12H22O3
SMILES
CC(C)(CCCCCC1CCC(=O)O1)O
InChI
InChI=1S/C12H22O3/c1-12(2,14)9-5-3-4-6-10-7-8-11(13)15-10/h10,14H,3-9H2,1-2H3
InChIKey
VRHKBEJLJKIBHV-UHFFFAOYSA-N
Compound name
5-(6-hydroxy-6-methylheptyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.15689 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.16417 151.8
[M+Na]+ 237.14611 156.9
[M-H]- 213.14961 153.8
[M+NH4]+ 232.19071 170.4
[M+K]+ 253.12005 156.2
[M+H-H2O]+ 197.15415 147.1
[M+HCOO]- 259.15509 170.0
[M+CH3COO]- 273.17074 185.2
[M+Na-2H]- 235.13156 155.0
[M]+ 214.15634 152.9
[M]- 214.15744 152.9
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.