CID 18469226

2-(1,4-dioxan-2-yl)acetic acid

Structural Information

Molecular Formula
C6H10O4
SMILES
C1COC(CO1)CC(=O)O
InChI
InChI=1S/C6H10O4/c7-6(8)3-5-4-9-1-2-10-5/h5H,1-4H2,(H,7,8)
InChIKey
FWFUSMMVFVVERM-UHFFFAOYSA-N
Compound name
2-(1,4-dioxan-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

322
Patents

146.0579 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.065176 128.0
[M+Na]+ 169.047118 133.1
[M-H]- 145.050624 130.9
[M+NH4]+ 164.091723 145.5
[M+K]+ 185.021058 135.4
[M+H-H2O]+ 129.055160 122.7
[M+HCOO]- 191.056101 145.9
[M+CH3COO]- 205.071751 169.1
[M+Na-2H]- 167.032566 135.1
[M]+ 146.05735142 126.3
[M]- 146.05844858 126.3
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