CID 70123423

Refchem:489268

Structural Information

Molecular Formula
C7H12O4
SMILES
C1C(COCO1)CCC(=O)O
InChI
InChI=1S/C7H12O4/c8-7(9)2-1-6-3-10-5-11-4-6/h6H,1-5H2,(H,8,9)
InChIKey
NBUDZLIJRDTVRB-UHFFFAOYSA-N
Compound name
3-(1,3-dioxan-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

160.07356 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.080836 132.7
[M+Na]+ 183.062778 137.4
[M-H]- 159.066284 135.5
[M+NH4]+ 178.107383 149.7
[M+K]+ 199.036718 139.5
[M+H-H2O]+ 143.070820 127.2
[M+HCOO]- 205.071761 150.3
[M+CH3COO]- 219.087411 172.1
[M+Na-2H]- 181.048226 139.3
[M]+ 160.07301142 131.4
[M]- 160.07410858 131.4
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