CID 208215

2-(2-phthalimidoethylamino)ethanethiol, hydrogen sulfate (ester), hydrate

Structural Information

Molecular Formula
C12H14N2O5S2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H14N2O5S2/c15-11-9-3-1-2-4-10(9)12(16)14(11)7-5-13-6-8-20-21(17,18)19/h1-4,13H,5-8H2,(H,17,18,19)
InChIKey
DMBQAWFAYIHLSZ-UHFFFAOYSA-N
Compound name
1,3-dioxo-2-[2-(2-sulfosulfanylethylamino)ethyl]isoindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.03442 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04170 171.2
[M+Na]+ 353.02364 179.3
[M-H]- 329.02714 172.6
[M+NH4]+ 348.06824 186.3
[M+K]+ 368.99758 174.0
[M+H-H2O]+ 313.03168 165.9
[M+HCOO]- 375.03262 181.5
[M+CH3COO]- 389.04827 202.7
[M+Na-2H]- 351.00909 173.3
[M]+ 330.03387 176.5
[M]- 330.03497 176.5
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.