PubChemLite - Schembl5911496 (C20H24ClN3O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(NC(=S)N1)COC(=O)OCCNC(=O)OC)C(=O)OCCC2=CC(=CC=C2)Cl

InChI

InChI=1S/C20H24ClN3O7S/c1-12-16(17(25)29-8-6-13-4-3-5-14(21)10-13)15(24-18(32)23-12)11-31-20(27)30-9-7-22-19(26)28-2/h3-5,10,15H,6-9,11H2,1-2H3,(H,22,26)(H2,23,24,32)

InChIKey

UPXSOIXILQCBNR-UHFFFAOYSA-N

Compound name

2-(3-chlorophenyl)ethyl 4-[2-(methoxycarbonylamino)ethoxycarbonyloxymethyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-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]+	486.10964	205.7
[M+Na]+	508.09158	209.0
[M-H]-	484.09508	206.3
[M+NH4]+	503.13618	210.0
[M+K]+	524.06552	204.0
[M+H-H2O]+	468.09962	197.6
[M+HCOO]-	530.10056	210.4
[M+CH3COO]-	544.11621	229.7
[M+Na-2H]-	506.07703	201.8
[M]+	485.10181	211.6
[M]-	485.10291	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.10964

205.7

[M+Na]+

508.09158

209.0

[M-H]-

484.09508

206.3

[M+NH4]+

503.13618

210.0

[M+K]+

524.06552

204.0

[M+H-H2O]+

468.09962

197.6

[M+HCOO]-

530.10056

210.4

[M+CH3COO]-

544.11621

229.7

[M+Na-2H]-

506.07703

201.8

[M]+

485.10181

211.6

[M]-

485.10291

211.6

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

Schembl5911496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe