CID 12597

Isosorbide

Structural Information

Molecular Formula
C6H10O4
SMILES
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O
InChI
InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKey
KLDXJTOLSGUMSJ-JGWLITMVSA-N
Compound name
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

420
References

53960
Patents

146.0579 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.065176 126.3
[M+Na]+ 169.047118 133.9
[M-H]- 145.050624 129.4
[M+NH4]+ 164.091723 148.3
[M+K]+ 185.021058 134.8
[M+H-H2O]+ 129.055160 123.5
[M+HCOO]- 191.056101 144.6
[M+CH3COO]- 205.071751 166.9
[M+Na-2H]- 167.032566 131.3
[M]+ 146.05735142 125.1
[M]- 146.05844858 125.1
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