CID 90409878

2-(1,4-dioxepan-6-yl)acetic acid

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

32
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 125.8
[M+Na]+ 183.06278 128.4
[M-H]- 159.06628 129.6
[M+NH4]+ 178.10738 141.5
[M+K]+ 199.03672 134.8
[M+H-H2O]+ 143.07082 121.0
[M+HCOO]- 205.07176 142.8
[M+CH3COO]- 219.08741 174.4
[M+Na-2H]- 181.04823 132.3
[M]+ 160.07301 121.4
[M]- 160.07411 121.4
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