CID 487003

Chembl182299

Structural Information

Molecular Formula
C15H17BrN2O2S
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC(=CS2)Br)N(C)C)C
InChI
InChI=1S/C15H17BrN2O2S/c1-5-10-8(2)17-15(20)13(18(3)4)12(10)14(19)11-6-9(16)7-21-11/h6-7H,5H2,1-4H3,(H,17,20)
InChIKey
LLVZWXPJNMREIE-UHFFFAOYSA-N
Compound name
4-(4-bromothiophene-2-carbonyl)-3-(dimethylamino)-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.0194 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.02668 168.7
[M+Na]+ 391.00862 181.4
[M-H]- 367.01212 177.9
[M+NH4]+ 386.05322 186.5
[M+K]+ 406.98256 168.7
[M+H-H2O]+ 351.01666 167.6
[M+HCOO]- 413.01760 184.6
[M+CH3COO]- 427.03325 214.4
[M+Na-2H]- 388.99407 167.9
[M]+ 368.01885 191.6
[M]- 368.01995 191.6
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.