CID 21584848

3,3-dihydroxyoxepan-2-one

Structural Information

Molecular Formula
C6H10O4
SMILES
C1CCOC(=O)C(C1)(O)O
InChI
InChI=1S/C6H10O4/c7-5-6(8,9)3-1-2-4-10-5/h8-9H,1-4H2
InChIKey
VDHWOHDSOHPGPC-UHFFFAOYSA-N
Compound name
3,3-dihydroxyoxepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13382
Patents

146.0579 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.065176 122.0
[M+Na]+ 169.047118 126.4
[M-H]- 145.050624 124.6
[M+NH4]+ 164.091723 140.9
[M+K]+ 185.021058 130.9
[M+H-H2O]+ 129.055160 118.2
[M+HCOO]- 191.056101 139.5
[M+CH3COO]- 205.071751 168.8
[M+Na-2H]- 167.032566 129.1
[M]+ 146.05735142 116.0
[M]- 146.05844858 116.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe