PubChemLite - 433700-37-9 (C20H21N3O3S2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)SC3=C2C(=O)NC(=N3)SCC4=CC=C(C=C4)C(=O)NCCCO

InChI

InChI=1S/C20H21N3O3S2/c24-10-2-9-21-17(25)13-7-5-12(6-8-13)11-27-20-22-18(26)16-14-3-1-4-15(14)28-19(16)23-20/h5-8,24H,1-4,9-11H2,(H,21,25)(H,22,23,26)

InChIKey

JJKIJBUJTUDHFP-UHFFFAOYSA-N

Compound name

N-(3-hydroxypropyl)-4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]benzamide

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]+	416.10973	191.8
[M+Na]+	438.09167	200.9
[M-H]-	414.09517	195.7
[M+NH4]+	433.13627	205.1
[M+K]+	454.06561	193.3
[M+H-H2O]+	398.09971	186.7
[M+HCOO]-	460.10065	201.1
[M+CH3COO]-	474.11630	200.6
[M+Na-2H]-	436.07712	191.3
[M]+	415.10190	197.2
[M]-	415.10300	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.10973

191.8

[M+Na]+

438.09167

200.9

[M-H]-

414.09517

195.7

[M+NH4]+

433.13627

205.1

[M+K]+

454.06561

193.3

[M+H-H2O]+

398.09971

186.7

[M+HCOO]-

460.10065

201.1

[M+CH3COO]-

474.11630

200.6

[M+Na-2H]-

436.07712

191.3

[M]+

415.10190

197.2

[M]-

415.10300

197.2

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

433700-37-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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