CID 361204

Nsc624166

Structural Information

Molecular Formula
C9H22N2O2S3
SMILES
C(CCS(=O)O)CSSCCNCCCN
InChI
InChI=1S/C9H22N2O2S3/c10-4-3-5-11-6-8-15-14-7-1-2-9-16(12)13/h11H,1-10H2,(H,12,13)
InChIKey
BQVSTHIVYKTMII-UHFFFAOYSA-N
Compound name
4-[2-(3-aminopropylamino)ethyldisulfanyl]butane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.08435 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09163 157.6
[M+Na]+ 309.07357 159.9
[M-H]- 285.07707 153.1
[M+NH4]+ 304.11817 171.2
[M+K]+ 325.04751 152.4
[M+H-H2O]+ 269.08161 150.0
[M+HCOO]- 331.08255 161.4
[M+CH3COO]- 345.09820 200.5
[M+Na-2H]- 307.05902 155.5
[M]+ 286.08380 158.1
[M]- 286.08490 158.1
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

No patent data available for this compound.