PubChemLite - Nsc671130 (C29H21N3O6S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OC2=C(SC3=C2C(=O)N(C(=S)N3C4=CC=CC=C4)C5=CC=CC=C5)C#N

InChI

InChI=1S/C29H21N3O6S2/c1-35-20-14-17(15-21(36-2)24(20)37-3)28(34)38-25-22(16-30)40-27-23(25)26(33)31(18-10-6-4-7-11-18)29(39)32(27)19-12-8-5-9-13-19/h4-15H,1-3H3

InChIKey

JGRPSOMIIXVADB-UHFFFAOYSA-N

Compound name

(6-cyano-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-5-yl) 3,4,5-trimethoxybenzoate

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]+	572.09444	247.7
[M+Na]+	594.07638	260.6
[M-H]-	570.07988	256.9
[M+NH4]+	589.12098	251.4
[M+K]+	610.05032	251.9
[M+H-H2O]+	554.08442	231.5
[M+HCOO]-	616.08536	255.3
[M+CH3COO]-	630.10101	253.1
[M+Na-2H]-	592.06183	243.3
[M]+	571.08661	253.0
[M]-	571.08771	253.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.09444

247.7

[M+Na]+

594.07638

260.6

[M-H]-

570.07988

256.9

[M+NH4]+

589.12098

251.4

[M+K]+

610.05032

251.9

[M+H-H2O]+

554.08442

231.5

[M+HCOO]-

616.08536

255.3

[M+CH3COO]-

630.10101

253.1

[M+Na-2H]-

592.06183

243.3

[M]+

571.08661

253.0

[M]-

571.08771

253.0

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

Nsc671130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe