CID 81719717

1388057-23-5

Structural Information

Molecular Formula

C₇H₄BrClN₂O

SMILES

C1=C2C(=CC(=C1Cl)Br)NC(=O)N2

InChI

InChI=1S/C7H4BrClN2O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,(H2,10,11,12)

InChIKey

KBTLCMJLOSQEDO-UHFFFAOYSA-N

Compound name

5-bromo-6-chloro-1,3-dihydrobenzimidazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 245.91956 Da
Monoisotopic Mass: 1.9
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]+	246.92684	137.9
[M+Na]+	268.90878	154.6
[M-H]-	244.91228	141.4
[M+NH4]+	263.95338	159.5
[M+K]+	284.88272	140.1
[M+H-H2O]+	228.91682	139.1
[M+HCOO]-	290.91776	153.3
[M+CH3COO]-	304.93341	153.6
[M+Na-2H]-	266.89423	146.2
[M]+	245.91901	157.8
[M]-	245.92011	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe