CID 2402041

96222-57-0

Structural Information

Molecular Formula

C₇H₆BrN₃O

SMILES

C1=C(C(=CC2=C1NC(=O)N2)Br)N

InChI

InChI=1S/C7H6BrN3O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,9H2,(H2,10,11,12)

InChIKey

NWPYFCGHXZCCIN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 226.96942 Da
Monoisotopic Mass: 0.6
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]+	227.97670	142.8
[M+Na]+	249.95864	145.8
[M+NH4]+	245.00324	146.6
[M+K]+	265.93258	148.0
[M-H]-	225.96214	141.9
[M+Na-2H]-	247.94409	144.6
[M]+	226.96887	141.5
[M]-	226.96997	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe