CID 121023

Benzenesulfonothioic acid, 4-amino-, s-ethyl ester

Structural Information

Molecular Formula
C8H11NO2S2
SMILES
CCSS(=O)(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C8H11NO2S2/c1-2-12-13(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3
InChIKey
JVESWDDNMQADNH-UHFFFAOYSA-N
Compound name
4-ethylsulfanylsulfonylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

217.02312 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.03040 143.5
[M+Na]+ 240.01234 151.9
[M-H]- 216.01584 146.5
[M+NH4]+ 235.05694 162.1
[M+K]+ 255.98628 147.0
[M+H-H2O]+ 200.02038 137.6
[M+HCOO]- 262.02132 156.6
[M+CH3COO]- 276.03697 185.0
[M+Na-2H]- 237.99779 146.0
[M]+ 217.02257 145.2
[M]- 217.02367 145.2
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.