CID 2777337

2-(4-nitrophenyl)thioacetamide

Structural Information

Molecular Formula
C8H8N2O2S
SMILES
C1=CC(=CC=C1CC(=S)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O2S/c9-8(13)5-6-1-3-7(4-2-6)10(11)12/h1-4H,5H2,(H2,9,13)
InChIKey
NTDKSXYIORROEJ-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

31
Patents

196.03065 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.037926 137.4
[M+Na]+ 219.019868 143.8
[M-H]- 195.023374 140.7
[M+NH4]+ 214.064473 155.6
[M+K]+ 234.993808 136.5
[M+H-H2O]+ 179.027910 135.7
[M+HCOO]- 241.028851 157.4
[M+CH3COO]- 255.044501 178.2
[M+Na-2H]- 217.005316 141.4
[M]+ 196.03010142 134.6
[M]- 196.03119858 134.6
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