PubChemLite - Benzyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (C23H21BrN2O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)CCSC2=N1)C3=C(C=CC(=C3)Br)OC)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C23H21BrN2O4S/c1-14-20(22(28)30-13-15-6-4-3-5-7-15)21(17-12-16(24)8-9-18(17)29-2)26-19(27)10-11-31-23(26)25-14/h3-9,12,21H,10-11,13H2,1-2H3

InChIKey

JFYIDELXKIDBFX-UHFFFAOYSA-N

Compound name

benzyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

Related CIDs

2D Structure

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]+	501.04781	200.5
[M+Na]+	523.02975	209.9
[M-H]-	499.03325	210.0
[M+NH4]+	518.07435	210.1
[M+K]+	539.00369	197.7
[M+H-H2O]+	483.03779	197.3
[M+HCOO]-	545.03873	209.3
[M+CH3COO]-	559.05438	210.3
[M+Na-2H]-	521.01520	201.3
[M]+	500.03998	221.9
[M]-	500.04108	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.04781

200.5

[M+Na]+

523.02975

209.9

[M-H]-

499.03325

210.0

[M+NH4]+

518.07435

210.1

[M+K]+

539.00369

197.7

[M+H-H2O]+

483.03779

197.3

[M+HCOO]-

545.03873

209.3

[M+CH3COO]-

559.05438

210.3

[M+Na-2H]-

521.01520

201.3

[M]+

500.03998

221.9

[M]-

500.04108

221.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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