PubChemLite - Schembl5793380 (C25H25ClN2O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(NC(=S)N1)COC(=O)OCCOC(=O)C2=CC=CC=C2)C(=O)OCCC3=CC(=CC=C3)Cl

InChI

InChI=1S/C25H25ClN2O7S/c1-16-21(23(30)32-11-10-17-6-5-9-19(26)14-17)20(28-24(36)27-16)15-35-25(31)34-13-12-33-22(29)18-7-3-2-4-8-18/h2-9,14,20H,10-13,15H2,1H3,(H2,27,28,36)

InChIKey

WGUDUMJRSBURCC-UHFFFAOYSA-N

Compound name

2-(3-chlorophenyl)ethyl 4-(2-benzoyloxyethoxycarbonyloxymethyl)-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]+	533.11438	218.1
[M+Na]+	555.09632	221.1
[M-H]-	531.09982	221.5
[M+NH4]+	550.14092	220.0
[M+K]+	571.07026	215.2
[M+H-H2O]+	515.10436	208.4
[M+HCOO]-	577.10530	221.4
[M+CH3COO]-	591.12095	235.6
[M+Na-2H]-	553.08177	213.6
[M]+	532.10655	223.9
[M]-	532.10765	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.11438

218.1

[M+Na]+

555.09632

221.1

[M-H]-

531.09982

221.5

[M+NH4]+

550.14092

220.0

[M+K]+

571.07026

215.2

[M+H-H2O]+

515.10436

208.4

[M+HCOO]-

577.10530

221.4

[M+CH3COO]-

591.12095

235.6

[M+Na-2H]-

553.08177

213.6

[M]+

532.10655

223.9

[M]-

532.10765

223.9

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

Schembl5793380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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