CID 21137747

Schembl6701740

Structural Information

Molecular Formula

C₁₉H₂₁N₃O₃S

SMILES

CN1C2=C(C=CC(=C2)OC)N=C1COC3=CC=C(C=C3)CC(C(=O)N)S

InChI

InChI=1S/C19H21N3O3S/c1-22-16-10-14(24-2)7-8-15(16)21-18(22)11-25-13-5-3-12(4-6-13)9-17(26)19(20)23/h3-8,10,17,26H,9,11H2,1-2H3,(H2,20,23)

InChIKey

JSADDQGRCAESLY-UHFFFAOYSA-N

Compound name

3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 371.13037 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

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]+	372.137646	187.5
[M+Na]+	394.119588	196.4
[M-H]-	370.123094	193.0
[M+NH4]+	389.164193	200.2
[M+K]+	410.093528	191.6
[M+H-H2O]+	354.127630	179.0
[M+HCOO]-	416.128571	203.6
[M+CH3COO]-	430.144221	219.1
[M+Na-2H]-	392.105036	186.7
[M]+	371.12982142	195.0
[M]-	371.13091858	195.0

Literature stripe

literature stripe

Patent stripe

patents stripe