CID 29533

Sodium 4-(2-acetamidoethyldithio)butanesulfinate

Structural Information

Molecular Formula
C8H17NO3S3
SMILES
CC(=O)NCCSSCCCCS(=O)O
InChI
InChI=1S/C8H17NO3S3/c1-8(10)9-4-6-14-13-5-2-3-7-15(11)12/h2-7H2,1H3,(H,9,10)(H,11,12)
InChIKey
JCUYXXOJSIVLAB-UHFFFAOYSA-N
Compound name
4-(2-acetamidoethyldisulfanyl)butane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

271.03705 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.04433 156.2
[M+Na]+ 294.02627 159.7
[M-H]- 270.02977 152.8
[M+NH4]+ 289.07087 170.9
[M+K]+ 310.00021 153.4
[M+H-H2O]+ 254.03431 149.4
[M+HCOO]- 316.03525 159.6
[M+CH3COO]- 330.05090 194.7
[M+Na-2H]- 292.01172 153.8
[M]+ 271.03650 158.3
[M]- 271.03760 158.3
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