CID 76196

4,4'-dithiodibutyric acid

Structural Information

Molecular Formula
C8H14O4S2
SMILES
C(CC(=O)O)CSSCCCC(=O)O
InChI
InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKey
YYSCJLLOWOUSHH-UHFFFAOYSA-N
Compound name
4-(3-carboxypropyldisulfanyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

2988
Patents

238.03336 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.04064 150.6
[M+Na]+ 261.02258 155.0
[M-H]- 237.02608 147.0
[M+NH4]+ 256.06718 166.7
[M+K]+ 276.99652 151.0
[M+H-H2O]+ 221.03062 144.9
[M+HCOO]- 283.03156 158.4
[M+CH3COO]- 297.04721 184.5
[M+Na-2H]- 259.00803 148.2
[M]+ 238.03281 154.4
[M]- 238.03391 154.4
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