PubChemLite - Schembl5766350 (C22H27ClN2O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27ClN2O7S/c1-13-17(18(26)30-9-8-14-6-5-7-15(23)10-14)16(25-20(33)24-13)11-31-21(28)32-12-22(2,3)19(27)29-4/h5-7,10,16H,8-9,11-12H2,1-4H3,(H2,24,25,33)

InChIKey

HSCAGWQCQSEKGF-UHFFFAOYSA-N

Compound name

2-(3-chlorophenyl)ethyl 4-[(3-methoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxymethyl]-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]+	499.13002	210.5
[M+Na]+	521.11196	214.0
[M-H]-	497.11546	211.2
[M+NH4]+	516.15656	214.6
[M+K]+	537.08590	209.3
[M+H-H2O]+	481.12000	203.0
[M+HCOO]-	543.12094	212.0
[M+CH3COO]-	557.13659	231.1
[M+Na-2H]-	519.09741	206.2
[M]+	498.12219	217.4
[M]-	498.12329	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.13002

210.5

[M+Na]+

521.11196

214.0

[M-H]-

497.11546

211.2

[M+NH4]+

516.15656

214.6

[M+K]+

537.08590

209.3

[M+H-H2O]+

481.12000

203.0

[M+HCOO]-

543.12094

212.0

[M+CH3COO]-

557.13659

231.1

[M+Na-2H]-

519.09741

206.2

[M]+

498.12219

217.4

[M]-

498.12329

217.4

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

Schembl5766350

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe