CID 20264

(sec-butylidenedithio)diacetic acid

Structural Information

Molecular Formula
C8H14O4S2
SMILES
CCC(C)(SCC(=O)O)SCC(=O)O
InChI
InChI=1S/C8H14O4S2/c1-3-8(2,13-4-6(9)10)14-5-7(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
WJUAJNWYBNSKAO-UHFFFAOYSA-N
Compound name
2-[2-(carboxymethylsulfanyl)butan-2-ylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

238.03336 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.04064 151.7
[M+Na]+ 261.02258 156.4
[M-H]- 237.02608 148.3
[M+NH4]+ 256.06718 167.9
[M+K]+ 276.99652 152.8
[M+H-H2O]+ 221.03062 146.5
[M+HCOO]- 283.03156 158.1
[M+CH3COO]- 297.04721 184.8
[M+Na-2H]- 259.00803 150.2
[M]+ 238.03281 155.0
[M]- 238.03391 155.0
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

patents stripe