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]+ 147.06518 121.3
[M+Na]+ 169.04712 124.3
[M-H]- 145.05062 125.2
[M+NH4]+ 164.09172 137.4
[M+K]+ 185.02106 130.9
[M+H-H2O]+ 129.05516 116.6
[M+HCOO]- 191.05610 138.5
[M+CH3COO]- 205.07175 171.6
[M+Na-2H]- 167.03257 128.3
[M]+ 146.05735 116.5
[M]- 146.05845 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