CID 9815510

(2,3-dihydroxypropyl) hydrogen succinate

Structural Information

Molecular Formula
C7H12O6
SMILES
C(CC(=O)OCC(CO)O)C(=O)O
InChI
InChI=1S/C7H12O6/c8-3-5(9)4-13-7(12)2-1-6(10)11/h5,8-9H,1-4H2,(H,10,11)
InChIKey
DQHHKFVACXSZHQ-UHFFFAOYSA-N
Compound name
4-(2,3-dihydroxypropoxy)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1375
Patents

192.06339 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.070666 139.9
[M+Na]+ 215.052608 145.1
[M-H]- 191.056114 135.8
[M+NH4]+ 210.097213 156.9
[M+K]+ 231.026548 145.0
[M+H-H2O]+ 175.060650 135.0
[M+HCOO]- 237.061591 157.6
[M+CH3COO]- 251.077241 175.0
[M+Na-2H]- 213.038056 141.2
[M]+ 192.06284142 141.1
[M]- 192.06393858 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe