CID 496775

Nsc699025

Structural Information

Molecular Formula

C₉H₁₈O₅S₂

SMILES

C1CSC(SC1)C(C(C(C(CO)O)O)O)O

InChI

InChI=1S/C9H18O5S2/c10-4-5(11)6(12)7(13)8(14)9-15-2-1-3-16-9/h5-14H,1-4H2

InChIKey

JDZPNIUYDWENDQ-UHFFFAOYSA-N

Compound name

1-(1,3-dithian-2-yl)pentane-1,2,3,4,5-pentol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 270.05957 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	271.06685	156.0
[M+Na]+	293.04879	155.6
[M-H]-	269.05229	150.2
[M+NH4]+	288.09339	168.0
[M+K]+	309.02273	152.1
[M+H-H2O]+	253.05683	150.8
[M+HCOO]-	315.05777	154.4
[M+CH3COO]-	329.07342	183.1
[M+Na-2H]-	291.03424	151.2
[M]+	270.05902	150.3
[M]-	270.06012	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe