Schembl13917502 (C24H22N4O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CC=CC(=C4)C#N)C

InChI

InChI=1S/C24H22N4O4/c1-24(2)23-27-19(20(29)22(31)28(23)10-11-32-24)21(30)26-14-17-7-3-4-9-18(17)16-8-5-6-15(12-16)13-25/h3-9,12,29H,10-11,14H2,1-2H3,(H,26,30)

InChIKey

BXMDRDUKZATXMW-UHFFFAOYSA-N

Compound name

N-[[2-(3-cyanophenyl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

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]+	431.171376	208.1
[M+Na]+	453.153318	218.1
[M-H]-	429.156824	212.7
[M+NH4]+	448.197923	214.0
[M+K]+	469.127258	210.4
[M+H-H2O]+	413.161360	190.2
[M+HCOO]-	475.162301	219.4
[M+CH3COO]-	489.177951	214.2
[M+Na-2H]-	451.138766	209.5
[M]+	430.16355142	203.1
[M]-	430.16464858	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.171376

208.1

[M+Na]+

453.153318

218.1

[M-H]-

429.156824

212.7

[M+NH4]+

448.197923

214.0

[M+K]+

469.127258

210.4

[M+H-H2O]+

413.161360

190.2

[M+HCOO]-

475.162301

219.4

[M+CH3COO]-

489.177951

214.2

[M+Na-2H]-

451.138766

209.5

[M]+

430.16355142

203.1

[M]-

430.16464858

203.1

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

Schembl13917502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe