CID 2735587

32863-31-3

Structural Information

Molecular Formula

C₇H₅BrN₂O

SMILES

C1=CC2=NON=C2C=C1CBr

InChI

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

InChIKey

BUJFLTNYWUEROF-UHFFFAOYSA-N

Compound name

5-(bromomethyl)-2,1,3-benzoxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 263
Patents: 211.95853 Da
Monoisotopic Mass: 1.7
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	132.6
[M+Na]+	234.94775	147.4
[M-H]-	210.95125	138.7
[M+NH4]+	229.99235	154.3
[M+K]+	250.92169	138.1
[M+H-H2O]+	194.95579	132.6
[M+HCOO]-	256.95673	154.4
[M+CH3COO]-	270.97238	149.4
[M+Na-2H]-	232.93320	144.2
[M]+	211.95798	154.8
[M]-	211.95908	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe