CID 170907646

Ethyl 6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinoline-4-carboxylate

Structural Information

Molecular Formula
C13H14BrNO3
SMILES
CCOC(=O)C1(CNC(=O)C2=C1C=C(C=C2)Br)C
InChI
InChI=1S/C13H14BrNO3/c1-3-18-12(17)13(2)7-15-11(16)9-5-4-8(14)6-10(9)13/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKey
GKXHSULHFOFQGZ-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.01572 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.02300 159.5
[M+Na]+ 334.00494 170.6
[M-H]- 310.00844 164.0
[M+NH4]+ 329.04954 179.2
[M+K]+ 349.97888 159.2
[M+H-H2O]+ 294.01298 159.7
[M+HCOO]- 356.01392 174.7
[M+CH3COO]- 370.02957 198.7
[M+Na-2H]- 331.99039 165.4
[M]+ 311.01517 177.9
[M]- 311.01627 177.9
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.