PubChemLite - 477329-83-2 (C23H18BrN5O3S)

Structural Information

Molecular Formula

SMILES

C1COC2=C(O1)C=CC(=C2)NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Br)C5=CC=NC=C5

InChI

InChI=1S/C23H18BrN5O3S/c24-16-1-4-18(5-2-16)29-22(15-7-9-25-10-8-15)27-28-23(29)33-14-21(30)26-17-3-6-19-20(13-17)32-12-11-31-19/h1-10,13H,11-12,14H2,(H,26,30)

InChIKey

NKIDURWGFSKPTI-UHFFFAOYSA-N

Compound name

2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-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]+	524.03868	203.2
[M+Na]+	546.02062	213.3
[M-H]-	522.02412	215.1
[M+NH4]+	541.06522	208.2
[M+K]+	561.99456	202.5
[M+H-H2O]+	506.02866	200.1
[M+HCOO]-	568.02960	212.7
[M+CH3COO]-	582.04525	212.8
[M+Na-2H]-	544.00607	206.3
[M]+	523.03085	224.2
[M]-	523.03195	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.03868

203.2

[M+Na]+

546.02062

213.3

[M-H]-

522.02412

215.1

[M+NH4]+

541.06522

208.2

[M+K]+

561.99456

202.5

[M+H-H2O]+

506.02866

200.1

[M+HCOO]-

568.02960

212.7

[M+CH3COO]-

582.04525

212.8

[M+Na-2H]-

544.00607

206.3

[M]+

523.03085

224.2

[M]-

523.03195

224.2

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

477329-83-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe