CID 117679050

4-bromoisoquinoline-6-carboxylic acid

Structural Information

Molecular Formula
C10H6BrNO2
SMILES
C1=CC2=CN=CC(=C2C=C1C(=O)O)Br
InChI
InChI=1S/C10H6BrNO2/c11-9-5-12-4-7-2-1-6(10(13)14)3-8(7)9/h1-5H,(H,13,14)
InChIKey
XLWCQTRYIQADHL-UHFFFAOYSA-N
Compound name
4-bromoisoquinoline-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

250.95819 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.965466 143.1
[M+Na]+ 273.947408 155.5
[M-H]- 249.950914 148.1
[M+NH4]+ 268.992013 163.1
[M+K]+ 289.921348 144.1
[M+H-H2O]+ 233.955450 143.1
[M+HCOO]- 295.956391 161.7
[M+CH3COO]- 309.972041 188.3
[M+Na-2H]- 271.932856 151.8
[M]+ 250.95764142 161.7
[M]- 250.95873858 161.7
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