CID 1125790

Pyrabactin

Structural Information

Molecular Formula

C₁₆H₁₃BrN₂O₂S

SMILES

C1=CC=C2C(=C1)C(=CC=C2Br)S(=O)(=O)NCC3=CC=CC=N3

InChI

InChI=1S/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2

InChIKey

GJSDYQXOSHKOGX-UHFFFAOYSA-N

Compound name

4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 34
References: 379
Patents: 375.9881 Da
Monoisotopic Mass: 3.3
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]+	376.99538	162.0
[M+Na]+	398.97732	167.2
[M+NH4]+	394.02192	167.0
[M+K]+	414.95126	164.7
[M-H]-	374.98082	164.9
[M+Na-2H]-	396.96277	168.7
[M]+	375.98755	163.0
[M]-	375.98865	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe