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]+ 218.030396 143.5
[M+Na]+ 240.012338 151.9
[M-H]- 216.015844 146.5
[M+NH4]+ 235.056943 162.1
[M+K]+ 255.986278 147.0
[M+H-H2O]+ 200.020380 137.6
[M+HCOO]- 262.021321 156.6
[M+CH3COO]- 276.036971 185.0
[M+Na-2H]- 237.997786 146.0
[M]+ 217.02257142 145.2
[M]- 217.02366858 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

literature stripe

Patent stripe

patents stripe