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]+ 262.020216 154.4
[M+Na]+ 284.002158 160.1
[M-H]- 260.005664 155.3
[M+NH4]+ 279.046763 169.6
[M+K]+ 299.976098 155.5
[M+H-H2O]+ 244.010200 148.1
[M+HCOO]- 306.011141 164.3
[M+CH3COO]- 320.026791 189.4
[M+Na-2H]- 281.987606 155.4
[M]+ 261.01239142 155.1
[M]- 261.01348858 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.