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]+ 215.164166 151.8
[M+Na]+ 237.146108 156.9
[M-H]- 213.149614 153.8
[M+NH4]+ 232.190713 170.4
[M+K]+ 253.120048 156.2
[M+H-H2O]+ 197.154150 147.1
[M+HCOO]- 259.155091 170.0
[M+CH3COO]- 273.170741 185.2
[M+Na-2H]- 235.131556 155.0
[M]+ 214.15634142 152.9
[M]- 214.15743858 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.