PubChemLite - 4-(3,4-dimethoxyphenyl)-4-imino-3-phenyl-2-thioxo-[?]-2,6-dione (C23H18N6O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C3C(=NC4=NC(=S)N(C(=C24)N)C5=CC=CC=C5)NC(=O)NC3=O)OC

InChI

InChI=1S/C23H18N6O4S/c1-32-13-9-8-11(10-14(13)33-2)15-16-18(24)29(12-6-4-3-5-7-12)23(34)27-19(16)25-20-17(15)21(30)28-22(31)26-20/h3-10H,24H2,1-2H3,(H2,25,26,27,28,30,31,34)

InChIKey

CZYKBTHRDQOFCM-UHFFFAOYSA-N

Compound name

11-amino-9-(3,4-dimethoxyphenyl)-12-phenyl-13-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),2,8,10-tetraene-5,7-dione

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]+	475.11830	216.0
[M+Na]+	497.10024	229.2
[M-H]-	473.10374	220.0
[M+NH4]+	492.14484	218.0
[M+K]+	513.07418	218.6
[M+H-H2O]+	457.10828	204.5
[M+HCOO]-	519.10922	225.6
[M+CH3COO]-	533.12487	222.8
[M+Na-2H]-	495.08569	219.7
[M]+	474.11047	220.5
[M]-	474.11157	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.11830

216.0

[M+Na]+

497.10024

229.2

[M-H]-

473.10374

220.0

[M+NH4]+

492.14484

218.0

[M+K]+

513.07418

218.6

[M+H-H2O]+

457.10828

204.5

[M+HCOO]-

519.10922

225.6

[M+CH3COO]-

533.12487

222.8

[M+Na-2H]-

495.08569

219.7

[M]+

474.11047

220.5

[M]-

474.11157

220.5

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

4-(3,4-dimethoxyphenyl)-4-imino-3-phenyl-2-thioxo-[?]-2,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe