PubChemLite - Nsc671135 (C27H17ClN2O4S2)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(C2=C(S1)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H17ClN2O4S2/c1-16(31)23-22(34-26(33)17-12-14-18(28)15-13-17)21-24(32)29(19-8-4-2-5-9-19)27(35)30(25(21)36-23)20-10-6-3-7-11-20/h2-15H,1H3

InChIKey

AJOOUUVRHNKUBF-UHFFFAOYSA-N

Compound name

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

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]+	533.03908	223.4
[M+Na]+	555.02102	235.5
[M-H]-	531.02452	235.8
[M+NH4]+	550.06562	230.7
[M+K]+	570.99496	226.7
[M+H-H2O]+	515.02906	214.9
[M+HCOO]-	577.03000	230.2
[M+CH3COO]-	591.04565	232.0
[M+Na-2H]-	553.00647	220.8
[M]+	532.03125	233.4
[M]-	532.03235	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.03908

223.4

[M+Na]+

555.02102

235.5

[M-H]-

531.02452

235.8

[M+NH4]+

550.06562

230.7

[M+K]+

570.99496

226.7

[M+H-H2O]+

515.02906

214.9

[M+HCOO]-

577.03000

230.2

[M+CH3COO]-

591.04565

232.0

[M+Na-2H]-

553.00647

220.8

[M]+

532.03125

233.4

[M]-

532.03235

233.4

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

Nsc671135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe