CID 18129

3-bromophenylurea

Structural Information

Molecular Formula

C₇H₇BrN₂O

SMILES

C1=CC(=CC(=C1)Br)NC(=O)N

InChI

InChI=1S/C7H7BrN2O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)

InChIKey

DHMRSMNEKFDABI-UHFFFAOYSA-N

Compound name

(3-bromophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 213.97418 Da
Monoisotopic Mass: 2.1
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]+	214.98146	136.1
[M+Na]+	236.96340	146.4
[M-H]-	212.96690	142.0
[M+NH4]+	232.00800	157.2
[M+K]+	252.93734	135.2
[M+H-H2O]+	196.97144	135.0
[M+HCOO]-	258.97238	159.2
[M+CH3COO]-	272.98803	187.1
[M+Na-2H]-	234.94885	143.6
[M]+	213.97363	151.6
[M]-	213.97473	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe