PubChemLite - 686772-17-8 (C23H20N4O3S3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=CC=C5OC)SCC4

InChI

InChI=1S/C23H20N4O3S3/c1-13-7-8-14-18(11-13)33-22(24-14)26-19(28)12-32-23-25-15-9-10-31-20(15)21(29)27(23)16-5-3-4-6-17(16)30-2/h3-8,11H,9-10,12H2,1-2H3,(H,24,26,28)

InChIKey

RHUJMHOIQBDFQR-UHFFFAOYSA-N

Compound name

2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

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]+	497.07704	209.9
[M+Na]+	519.05898	221.7
[M-H]-	495.06248	218.0
[M+NH4]+	514.10358	220.2
[M+K]+	535.03292	213.5
[M+H-H2O]+	479.06702	204.9
[M+HCOO]-	541.06796	216.2
[M+CH3COO]-	555.08361	218.4
[M+Na-2H]-	517.04443	209.8
[M]+	496.06921	218.1
[M]-	496.07031	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.07704

209.9

[M+Na]+

519.05898

221.7

[M-H]-

495.06248

218.0

[M+NH4]+

514.10358

220.2

[M+K]+

535.03292

213.5

[M+H-H2O]+

479.06702

204.9

[M+HCOO]-

541.06796

216.2

[M+CH3COO]-

555.08361

218.4

[M+Na-2H]-

517.04443

209.8

[M]+

496.06921

218.1

[M]-

496.07031

218.1

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

686772-17-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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