PubChemLite - Schembl5911511 (C20H23N3O8S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(NC(=S)N1)COC(=O)OCCSC(=O)C)C(=O)OCCC2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O8S2/c1-12-17(18(25)29-7-6-14-4-3-5-15(10-14)23(27)28)16(22-19(32)21-12)11-31-20(26)30-8-9-33-13(2)24/h3-5,10,16H,6-9,11H2,1-2H3,(H2,21,22,32)

InChIKey

RWAQPCJUHUSJGI-UHFFFAOYSA-N

Compound name

2-(3-nitrophenyl)ethyl 4-(2-acetylsulfanylethoxycarbonyloxymethyl)-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]+	498.09993	207.3
[M+Na]+	520.08187	207.3
[M-H]-	496.08537	206.5
[M+NH4]+	515.12647	208.9
[M+K]+	536.05581	197.3
[M+H-H2O]+	480.08991	202.6
[M+HCOO]-	542.09085	210.3
[M+CH3COO]-	556.10650	223.5
[M+Na-2H]-	518.06732	205.5
[M]+	497.09210	207.9
[M]-	497.09320	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.09993

207.3

[M+Na]+

520.08187

207.3

[M-H]-

496.08537

206.5

[M+NH4]+

515.12647

208.9

[M+K]+

536.05581

197.3

[M+H-H2O]+

480.08991

202.6

[M+HCOO]-

542.09085

210.3

[M+CH3COO]-

556.10650

223.5

[M+Na-2H]-

518.06732

205.5

[M]+

497.09210

207.9

[M]-

497.09320

207.9

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

Schembl5911511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe