CID 487010

3-amino-4-(5-bromothiophene-2-carbonyl)-5-ethyl-6-methyl-1h-pyridin-2-one

Structural Information

Molecular Formula
C13H13BrN2O2S
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC=C(S2)Br)N)C
InChI
InChI=1S/C13H13BrN2O2S/c1-3-7-6(2)16-13(18)11(15)10(7)12(17)8-4-5-9(14)19-8/h4-5H,3,15H2,1-2H3,(H,16,18)
InChIKey
MIYGJXWHTJOAJD-UHFFFAOYSA-N
Compound name
3-amino-4-(5-bromothiophene-2-carbonyl)-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.9881 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.99538 161.2
[M+Na]+ 362.97732 174.6
[M-H]- 338.98082 168.7
[M+NH4]+ 358.02192 179.2
[M+K]+ 378.95126 160.5
[M+H-H2O]+ 322.98536 160.5
[M+HCOO]- 384.98630 176.7
[M+CH3COO]- 399.00195 205.3
[M+Na-2H]- 360.96277 160.9
[M]+ 339.98755 181.3
[M]- 339.98865 181.3
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

No patent data available for this compound.