PubChemLite - Schembl5911210 (C20H21ClN2O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(NC(=S)N1)C(C2COC(=O)O2)OC(=O)OC)C(=O)OCCC3=CC(=CC=C3)Cl

InChI

InChI=1S/C20H21ClN2O8S/c1-10-14(17(24)28-7-6-11-4-3-5-12(21)8-11)15(23-18(32)22-10)16(31-19(25)27-2)13-9-29-20(26)30-13/h3-5,8,13,15-16H,6-7,9H2,1-2H3,(H2,22,23,32)

InChIKey

UVEFZIDFFOGYGJ-UHFFFAOYSA-N

Compound name

2-(3-chlorophenyl)ethyl 4-[methoxycarbonyloxy-(2-oxo-1,3-dioxolan-4-yl)methyl]-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]+	485.07798	207.3
[M+Na]+	507.05992	211.7
[M-H]-	483.06342	213.2
[M+NH4]+	502.10452	210.9
[M+K]+	523.03386	209.7
[M+H-H2O]+	467.06796	200.4
[M+HCOO]-	529.06890	209.0
[M+CH3COO]-	543.08455	227.2
[M+Na-2H]-	505.04537	201.1
[M]+	484.07015	212.8
[M]-	484.07125	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.07798

207.3

[M+Na]+

507.05992

211.7

[M-H]-

483.06342

213.2

[M+NH4]+

502.10452

210.9

[M+K]+

523.03386

209.7

[M+H-H2O]+

467.06796

200.4

[M+HCOO]-

529.06890

209.0

[M+CH3COO]-

543.08455

227.2

[M+Na-2H]-

505.04537

201.1

[M]+

484.07015

212.8

[M]-

484.07125

212.8

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

Schembl5911210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe