CID 31990

23563-78-2

Structural Information

Molecular Formula
C14H22N2O5S2
SMILES
CCOC(=O)C1=CC=C(C=C1)NCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C14H22N2O5S2/c1-2-21-14(17)12-4-6-13(7-5-12)16-9-3-8-15-10-11-22-23(18,19)20/h4-7,15-16H,2-3,8-11H2,1H3,(H,18,19,20)
InChIKey
UAAJQWHHGULTSL-UHFFFAOYSA-N
Compound name
1-ethoxycarbonyl-4-[3-(2-sulfosulfanylethylamino)propylamino]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.09702 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10430 180.9
[M+Na]+ 385.08624 186.3
[M+NH4]+ 380.13084 185.1
[M+K]+ 401.06018 179.2
[M-H]- 361.08974 179.9
[M+Na-2H]- 383.07169 182.6
[M]+ 362.09647 181.8
[M]- 362.09757 181.8
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.