CID 46839917

4-bromo-6-methylisoquinoline

Structural Information

Molecular Formula
C10H8BrN
SMILES
CC1=CC2=C(C=NC=C2C=C1)Br
InChI
InChI=1S/C10H8BrN/c1-7-2-3-8-5-12-6-10(11)9(8)4-7/h2-6H,1H3
InChIKey
UQKURXKBUHYNAT-UHFFFAOYSA-N
Compound name
4-bromo-6-methylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

220.98401 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.99129 137.5
[M+Na]+ 243.97323 150.8
[M-H]- 219.97673 143.9
[M+NH4]+ 239.01783 159.8
[M+K]+ 259.94717 139.4
[M+H-H2O]+ 203.98127 137.7
[M+HCOO]- 265.98221 158.1
[M+CH3COO]- 279.99786 153.4
[M+Na-2H]- 241.95868 148.0
[M]+ 220.98346 156.6
[M]- 220.98456 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe