CID 70123423

3-(1,3-dioxan-5-yl)propanoic acid

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

2
Patents

160.07356 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 132.7
[M+Na]+ 183.06278 137.4
[M-H]- 159.06628 135.5
[M+NH4]+ 178.10738 149.7
[M+K]+ 199.03672 139.5
[M+H-H2O]+ 143.07082 127.2
[M+HCOO]- 205.07176 150.3
[M+CH3COO]- 219.08741 172.1
[M+Na-2H]- 181.04823 139.3
[M]+ 160.07301 131.4
[M]- 160.07411 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