CID 379491

Nsc664152

Structural Information

Molecular Formula
C9H11NO4S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)SCC(C(=O)O)N
InChI
InChI=1S/C9H11NO4S2/c10-8(9(11)12)6-15-16(13,14)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
InChIKey
YKYWKTOUPAICGF-UHFFFAOYSA-N
Compound name
2-amino-3-(benzenesulfonylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.01294 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02022 154.4
[M+Na]+ 284.00216 160.1
[M-H]- 260.00566 155.3
[M+NH4]+ 279.04676 169.6
[M+K]+ 299.97610 155.5
[M+H-H2O]+ 244.01020 148.1
[M+HCOO]- 306.01114 164.3
[M+CH3COO]- 320.02679 189.4
[M+Na-2H]- 281.98761 155.4
[M]+ 261.01239 155.1
[M]- 261.01349 155.1
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.