CID 2435445

3-amino-n-benzyl-3-thioxopropanamide

Structural Information

Molecular Formula
C10H12N2OS
SMILES
C1=CC=C(C=C1)CNC(=O)CC(=S)N
InChI
InChI=1S/C10H12N2OS/c11-9(14)6-10(13)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,14)(H,12,13)
InChIKey
AEUIMRBUFSIIFH-UHFFFAOYSA-N
Compound name
3-amino-N-benzyl-3-sulfanylidenepropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

208.06703 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.07431 145.5
[M+Na]+ 231.05625 150.8
[M-H]- 207.05975 148.3
[M+NH4]+ 226.10085 163.6
[M+K]+ 247.03019 147.2
[M+H-H2O]+ 191.06429 138.7
[M+HCOO]- 253.06523 164.1
[M+CH3COO]- 267.08088 188.6
[M+Na-2H]- 229.04170 147.3
[M]+ 208.06648 143.9
[M]- 208.06758 143.9
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

No patent data available for this compound.