PubChemLite - 315201-47-9 (C21H20N4O3S3)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)CSC1=NN=C(S1)SCC2=CC=CC=C2)/C3=CC=C(C=C3)OC(=O)C

InChI

InChI=1S/C21H20N4O3S3/c1-14(17-8-10-18(11-9-17)28-15(2)26)22-23-19(27)13-30-21-25-24-20(31-21)29-12-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,23,27)/b22-14+

InChIKey

HJLVBPRRLAADHE-HYARGMPZSA-N

Compound name

[4-[(E)-N-[[2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate

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]+	473.07704	206.6
[M+Na]+	495.05898	212.2
[M-H]-	471.06248	213.4
[M+NH4]+	490.10358	214.2
[M+K]+	511.03292	204.2
[M+H-H2O]+	455.06702	197.9
[M+HCOO]-	517.06796	213.7
[M+CH3COO]-	531.08361	234.0
[M+Na-2H]-	493.04443	205.5
[M]+	472.06921	211.1
[M]-	472.07031	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.07704

206.6

[M+Na]+

495.05898

212.2

[M-H]-

471.06248

213.4

[M+NH4]+

490.10358

214.2

[M+K]+

511.03292

204.2

[M+H-H2O]+

455.06702

197.9

[M+HCOO]-

517.06796

213.7

[M+CH3COO]-

531.08361

234.0

[M+Na-2H]-

493.04443

205.5

[M]+

472.06921

211.1

[M]-

472.07031

211.1

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

315201-47-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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