CID 73013039

Methyl 7-bromoisoquinoline-3-carboxylate

Structural Information

Molecular Formula
C11H8BrNO2
SMILES
COC(=O)C1=NC=C2C=C(C=CC2=C1)Br
InChI
InChI=1S/C11H8BrNO2/c1-15-11(14)10-5-7-2-3-9(12)4-8(7)6-13-10/h2-6H,1H3
InChIKey
AAADZIIOLIDYNU-UHFFFAOYSA-N
Compound name
methyl 7-bromoisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.97385 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.98113 147.1
[M+Na]+ 287.96307 159.6
[M-H]- 263.96657 153.4
[M+NH4]+ 283.00767 167.4
[M+K]+ 303.93701 149.0
[M+H-H2O]+ 247.97111 146.7
[M+HCOO]- 309.97205 166.8
[M+CH3COO]- 323.98770 192.9
[M+Na-2H]- 285.94852 155.8
[M]+ 264.97330 167.8
[M]- 264.97440 167.8
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

No patent data available for this compound.