CID 53420636

663603-70-1

Structural Information

Molecular Formula
C8H9NOS
SMILES
CNC=CC(=O)C1=CC=CS1
InChI
InChI=1S/C8H9NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-6,9H,1H3
InChIKey
KGKLCDPSRAKPME-UHFFFAOYSA-N
Compound name
3-(methylamino)-1-thiophen-2-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

167.04048 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.047756 135.6
[M+Na]+ 190.029698 143.2
[M-H]- 166.033204 139.5
[M+NH4]+ 185.074303 158.1
[M+K]+ 206.003638 140.5
[M+H-H2O]+ 150.037740 130.0
[M+HCOO]- 212.038681 156.4
[M+CH3COO]- 226.054331 177.4
[M+Na-2H]- 188.015146 137.7
[M]+ 167.03993142 136.7
[M]- 167.04102858 136.7
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

patents stripe