CID 2185654

Chembl177001

Structural Information

Molecular Formula
C19H19BrN2O6S
SMILES
CCOC(=O)C1=CC(=C(NC1=O)SCC(=O)NC2=CC=C(C=C2)Br)C(=O)OCC
InChI
InChI=1S/C19H19BrN2O6S/c1-3-27-18(25)13-9-14(19(26)28-4-2)17(22-16(13)24)29-10-15(23)21-12-7-5-11(20)6-8-12/h5-9H,3-4,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKey
BLDBSWUSUAUZDJ-UHFFFAOYSA-N
Compound name
diethyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.0147 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.02198 189.8
[M+Na]+ 505.00392 197.9
[M-H]- 481.00742 195.9
[M+NH4]+ 500.04852 199.4
[M+K]+ 520.97786 185.5
[M+H-H2O]+ 465.01196 186.6
[M+HCOO]- 527.01290 202.1
[M+CH3COO]- 541.02855 228.1
[M+Na-2H]- 502.98937 189.7
[M]+ 482.01415 213.8
[M]- 482.01525 213.8
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.