CID 5275539

Schembl117221

Structural Information

Molecular Formula

C₁₇H₁₁BrClN₅

SMILES

CC1=CC(=CC2=C1N=C(C=C2C3=NNN=N3)C4=CC=C(C=C4)Br)Cl

InChI

InChI=1S/C17H11BrClN5/c1-9-6-12(19)7-13-14(17-21-23-24-22-17)8-15(20-16(9)13)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22,23,24)

InChIKey

GTWJWXIHCOHNIX-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-6-chloro-8-methyl-4-(2H-tetrazol-5-yl)quinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 398.98865 Da
Monoisotopic Mass: 4.7
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]+	399.99593	180.1
[M+Na]+	421.97787	196.0
[M-H]-	397.98137	186.8
[M+NH4]+	417.02247	192.0
[M+K]+	437.95181	180.2
[M+H-H2O]+	381.98591	176.7
[M+HCOO]-	443.98685	191.8
[M+CH3COO]-	458.00250	192.3
[M+Na-2H]-	419.96332	186.2
[M]+	398.98810	201.5
[M]-	398.98920	201.5

Literature stripe

literature stripe

Patent stripe

patents stripe