CID 3736610

(4-aminophenyl)ethanethioic o-acid

Structural Information

Molecular Formula
C8H9NOS
SMILES
C1=CC(=CC=C1CC(=O)S)N
InChI
InChI=1S/C8H9NOS/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKey
PMLCLUSHCIUJMP-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)ethanethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

167.04048 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.047756 132.6
[M+Na]+ 190.029698 140.6
[M-H]- 166.033204 136.3
[M+NH4]+ 185.074303 153.3
[M+K]+ 206.003638 137.8
[M+H-H2O]+ 150.037740 126.9
[M+HCOO]- 212.038681 151.8
[M+CH3COO]- 226.054331 179.3
[M+Na-2H]- 188.015146 135.4
[M]+ 167.03993142 133.0
[M]- 167.04102858 133.0
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