CID 4910351

3-(1h-benzimidazol-2-yl)-1-[3-(dimethylamino)propyl]pyrrolo[3,2-b]quinoxalin-2-amine

Structural Information

Molecular Formula

SMILES

CN(C)CCCN1C(=C(C2=NC3=CC=CC=C3N=C21)C4=NC5=CC=CC=C5N4)N

InChI

InChI=1S/C22H23N7/c1-28(2)12-7-13-29-20(23)18(21-25-15-9-4-5-10-16(15)26-21)19-22(29)27-17-11-6-3-8-14(17)24-19/h3-6,8-11H,7,12-13,23H2,1-2H3,(H,25,26)

InChIKey

LWPQQQAILAUWTI-UHFFFAOYSA-N

Compound name

3-(1H-benzimidazol-2-yl)-1-[3-(dimethylamino)propyl]pyrrolo[3,2-b]quinoxalin-2-amine

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 14
Patents: 385.2015 Da
Monoisotopic Mass: 2.9
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]+	386.20878	192.3
[M+Na]+	408.19072	203.3
[M-H]-	384.19422	197.0
[M+NH4]+	403.23532	203.4
[M+K]+	424.16466	195.0
[M+H-H2O]+	368.19876	181.4
[M+HCOO]-	430.19970	211.1
[M+CH3COO]-	444.21535	201.7
[M+Na-2H]-	406.17617	196.5
[M]+	385.20095	196.7
[M]-	385.20205	196.7

Literature stripe

Patent stripe