CID 90409878

2-(1,4-dioxepan-6-yl)aceticacid

Structural Information

Molecular Formula
C7H12O4
SMILES
C1COCC(CO1)CC(=O)O
InChI
InChI=1S/C7H12O4/c8-7(9)3-6-4-10-1-2-11-5-6/h6H,1-5H2,(H,8,9)
InChIKey
UCIWBVYKYCFWPK-UHFFFAOYSA-N
Compound name
2-(1,4-dioxepan-6-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

160.07356 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 133.1
[M+Na]+ 183.06278 140.6
[M+NH4]+ 178.10738 139.3
[M+K]+ 199.03672 139.1
[M-H]- 159.06628 135.1
[M+Na-2H]- 181.04823 135.7
[M]+ 160.07301 134.4
[M]- 160.07411 134.4
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