CID 3069264

84483-96-5

Structural Information

Molecular Formula

C₂₁H₁₇BrN₄OS

SMILES

C1=CC=C2C(=C1)NC(=N2)COC3=CC=C(C=C3)NC(=S)NC4=CC=C(C=C4)Br

InChI

InChI=1S/C21H17BrN4OS/c22-14-5-7-15(8-6-14)23-21(28)24-16-9-11-17(12-10-16)27-13-20-25-18-3-1-2-4-19(18)26-20/h1-12H,13H2,(H,25,26)(H2,23,24,28)

InChIKey

GHBOHXCCNNVCLP-UHFFFAOYSA-N

Compound name

1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-bromophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 452.03064 Da
Monoisotopic Mass: 4.8
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]+	453.037916	186.8
[M+Na]+	475.019858	197.5
[M-H]-	451.023364	196.4
[M+NH4]+	470.064463	199.2
[M+K]+	490.993798	182.4
[M+H-H2O]+	435.027900	184.4
[M+HCOO]-	497.028841	202.6
[M+CH3COO]-	511.044491	198.0
[M+Na-2H]-	473.005306	192.3
[M]+	452.03009142	206.7
[M]-	452.03118858	206.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.