PubChemLite - Schembl5911638 (C21H21ClN2O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(NC(=S)N1)C(C2=C(OC(=O)O2)C)OC(=O)OC)C(=O)OCCC3=CC(=CC=C3)Cl

InChI

InChI=1S/C21H21ClN2O8S/c1-10-14(18(25)29-8-7-12-5-4-6-13(22)9-12)15(24-19(33)23-10)17(32-20(26)28-3)16-11(2)30-21(27)31-16/h4-6,9,15,17H,7-8H2,1-3H3,(H2,23,24,33)

InChIKey

RKVHSMWQDHVYGQ-UHFFFAOYSA-N

Compound name

2-(3-chlorophenyl)ethyl 4-[methoxycarbonyloxy-(5-methyl-2-oxo-1,3-dioxol-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]+	497.07798	210.8
[M+Na]+	519.05992	217.4
[M-H]-	495.06342	217.7
[M+NH4]+	514.10452	214.3
[M+K]+	535.03386	214.9
[M+H-H2O]+	479.06796	203.7
[M+HCOO]-	541.06890	214.8
[M+CH3COO]-	555.08455	230.7
[M+Na-2H]-	517.04537	205.0
[M]+	496.07015	219.7
[M]-	496.07125	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.07798

210.8

[M+Na]+

519.05992

217.4

[M-H]-

495.06342

217.7

[M+NH4]+

514.10452

214.3

[M+K]+

535.03386

214.9

[M+H-H2O]+

479.06796

203.7

[M+HCOO]-

541.06890

214.8

[M+CH3COO]-

555.08455

230.7

[M+Na-2H]-

517.04537

205.0

[M]+

496.07015

219.7

[M]-

496.07125

219.7

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

Schembl5911638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe