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

23
Patents

160.07356 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.080836 125.8
[M+Na]+ 183.062778 128.4
[M-H]- 159.066284 129.6
[M+NH4]+ 178.107383 141.5
[M+K]+ 199.036718 134.8
[M+H-H2O]+ 143.070820 121.0
[M+HCOO]- 205.071761 142.8
[M+CH3COO]- 219.087411 174.4
[M+Na-2H]- 181.048226 132.3
[M]+ 160.07301142 121.4
[M]- 160.07410858 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