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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.10124 191.5
[M+Na]+ 418.08318 201.1
[M-H]- 394.08668 198.3
[M+NH4]+ 413.12778 202.0
[M+K]+ 434.05712 195.4
[M+H-H2O]+ 378.09122 181.6
[M+HCOO]- 440.09216 207.8
[M+CH3COO]- 454.10781 224.4
[M+Na-2H]- 416.06863 192.9
[M]+ 395.09341 198.3
[M]- 395.09451 198.3
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.