CID 640969

3-bromoisoquinoline

Structural Information

Molecular Formula
C9H6BrN
SMILES
C1=CC=C2C=NC(=CC2=C1)Br
InChI
InChI=1S/C9H6BrN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H
InChIKey
ZWJYXJDEDLXUHU-UHFFFAOYSA-N
Compound name
3-bromoisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

338
Patents

206.96835 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.975626 133.1
[M+Na]+ 229.957568 145.9
[M-H]- 205.961074 139.3
[M+NH4]+ 225.002173 155.6
[M+K]+ 245.931508 134.8
[M+H-H2O]+ 189.965610 133.4
[M+HCOO]- 251.966551 154.0
[M+CH3COO]- 265.982201 149.1
[M+Na-2H]- 227.943016 144.8
[M]+ 206.96780142 151.4
[M]- 206.96889858 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe