CID 458918

Thiosulfanilic acid, p-aminophenyl ester

Structural Information

Molecular Formula
C12H12N2O2S2
SMILES
C1=CC(=CC=C1N)SS(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C12H12N2O2S2/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2
InChIKey
WLLASJAPARTOBQ-UHFFFAOYSA-N
Compound name
4-(4-aminophenyl)sulfonylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

280.03403 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.04131 158.9
[M+Na]+ 303.02325 167.2
[M-H]- 279.02675 164.4
[M+NH4]+ 298.06785 174.2
[M+K]+ 318.99719 160.2
[M+H-H2O]+ 263.03129 151.7
[M+HCOO]- 325.03223 172.8
[M+CH3COO]- 339.04788 198.3
[M+Na-2H]- 301.00870 161.8
[M]+ 280.03348 158.3
[M]- 280.03458 158.3
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.