CID 24728213

885521-92-6

Structural Information

Molecular Formula

C₇H₅BrN₂O

SMILES

C1=CC2=C(C=C1Br)NNC2=O

InChI

InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)9-10-7(5)11/h1-3H,(H2,9,10,11)

InChIKey

JUWHHOSUZDEEQQ-UHFFFAOYSA-N

Compound name

6-bromo-1,2-dihydroindazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 71
Patents: 211.95853 Da
Monoisotopic Mass: 1.8
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]+	212.96581	133.1
[M+Na]+	234.94775	148.0
[M-H]-	210.95125	136.4
[M+NH4]+	229.99235	154.9
[M+K]+	250.92169	135.3
[M+H-H2O]+	194.95579	133.6
[M+HCOO]-	256.95673	153.0
[M+CH3COO]-	270.97238	148.8
[M+Na-2H]-	232.93320	142.5
[M]+	211.95798	150.9
[M]-	211.95908	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe