CID 3066095

109493-54-1

Structural Information

Molecular Formula

C₂₀H₁₇N₃O₄S

SMILES

CC1=CC(=C2C(=N1)SC(=NCC=C)N(C2=O)C(=O)C3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C20H17N3O4S/c1-4-10-21-20-23(17(24)13-8-6-5-7-9-13)18(25)15-14(19(26)27-3)11-12(2)22-16(15)28-20/h4-9,11H,1,10H2,2-3H3

InChIKey

JCGBDELUMXWESQ-UHFFFAOYSA-N

Compound name

methyl 3-benzoyl-7-methyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 395.09396 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	396.101236	191.5
[M+Na]+	418.083178	201.1
[M-H]-	394.086684	198.3
[M+NH4]+	413.127783	202.0
[M+K]+	434.057118	195.4
[M+H-H2O]+	378.091220	181.6
[M+HCOO]-	440.092161	207.8
[M+CH3COO]-	454.107811	224.4
[M+Na-2H]-	416.068626	192.9
[M]+	395.09341142	198.3
[M]-	395.09450858	198.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.