CID 82572120

8-bromo-5-methylisoquinoline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

220.98401 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.991286 137.5
[M+Na]+ 243.973228 150.8
[M-H]- 219.976734 143.9
[M+NH4]+ 239.017833 159.8
[M+K]+ 259.947168 139.4
[M+H-H2O]+ 203.981270 137.7
[M+HCOO]- 265.982211 158.1
[M+CH3COO]- 279.997861 153.4
[M+Na-2H]- 241.958676 148.0
[M]+ 220.98346142 156.6
[M]- 220.98455858 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