CID 3022600

93841-14-6

Structural Information

Molecular Formula
C6H12O4S3
SMILES
CCOC(=S)SCCCS(=O)(=O)O
InChI
InChI=1S/C6H12O4S3/c1-2-10-6(11)12-4-3-5-13(7,8)9/h2-5H2,1H3,(H,7,8,9)
InChIKey
MXVUSJUYJDGCJB-UHFFFAOYSA-N
Compound name
3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

261
Patents

243.98978 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.99706 151.3
[M+Na]+ 266.97900 157.2
[M-H]- 242.98250 148.7
[M+NH4]+ 262.02360 167.5
[M+K]+ 282.95294 151.5
[M+H-H2O]+ 226.98704 145.6
[M+HCOO]- 288.98798 154.7
[M+CH3COO]- 303.00363 184.4
[M+Na-2H]- 264.96445 150.7
[M]+ 243.98923 154.3
[M]- 243.99033 154.3
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