CID 3061769

79759-43-6

Structural Information

Molecular Formula

C₁₄H₁₁BrN₂O

SMILES

CN1C2=C(C=C(C=C2)Br)N(C1=O)C3=CC=CC=C3

InChI

InChI=1S/C14H11BrN2O/c1-16-12-8-7-10(15)9-13(12)17(14(16)18)11-5-3-2-4-6-11/h2-9H,1H3

InChIKey

HRKLHPWXQWEIQA-UHFFFAOYSA-N

Compound name

5-bromo-1-methyl-3-phenylbenzimidazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 302.0055 Da
Monoisotopic Mass: 2.6
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]+	303.012776	158.5
[M+Na]+	324.994718	173.9
[M-H]-	300.998224	167.5
[M+NH4]+	320.039323	178.2
[M+K]+	340.968658	161.4
[M+H-H2O]+	285.002760	157.4
[M+HCOO]-	347.003701	180.2
[M+CH3COO]-	361.019351	174.0
[M+Na-2H]-	322.980166	165.7
[M]+	302.00495142	180.3
[M]-	302.00604858	180.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe