CID 66907

(4-aminophenylthio)acetic acid

Structural Information

Molecular Formula
C8H9NO2S
SMILES
C1=CC(=CC=C1N)SCC(=O)O
InChI
InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKey
CTPIHHXCACYCIV-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

284
Patents

183.0354 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 136.3
[M+Na]+ 206.024618 143.7
[M-H]- 182.028124 138.4
[M+NH4]+ 201.069223 155.5
[M+K]+ 221.998558 140.4
[M+H-H2O]+ 166.032660 130.6
[M+HCOO]- 228.033601 154.3
[M+CH3COO]- 242.049251 178.9
[M+Na-2H]- 204.010066 138.8
[M]+ 183.03485142 136.2
[M]- 183.03594858 136.2
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