CID 117273908

1,4-dioxepane-6-carboxylic acid

Structural Information

Molecular Formula
C6H10O4
SMILES
C1COCC(CO1)C(=O)O
InChI
InChI=1S/C6H10O4/c7-6(8)5-3-9-1-2-10-4-5/h5H,1-4H2,(H,7,8)
InChIKey
LJYYFLBMUAYHSK-UHFFFAOYSA-N
Compound name
1,4-dioxepane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

146.0579 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.065176 121.3
[M+Na]+ 169.047118 124.3
[M-H]- 145.050624 125.2
[M+NH4]+ 164.091723 137.4
[M+K]+ 185.021058 130.9
[M+H-H2O]+ 129.055160 116.6
[M+HCOO]- 191.056101 138.5
[M+CH3COO]- 205.071751 171.6
[M+Na-2H]- 167.032566 128.3
[M]+ 146.05735142 116.5
[M]- 146.05844858 116.5
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

patents stripe