CID 9579400

Methyl 2-[(e)-(4-bromophenyl)methyleneamino]-1-oxo-isoquinoline-4-carboxylate

Structural Information

Molecular Formula
C18H13BrN2O3
SMILES
COC(=O)C1=CN(C(=O)C2=CC=CC=C21)/N=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H13BrN2O3/c1-24-18(23)16-11-21(17(22)15-5-3-2-4-14(15)16)20-10-12-6-8-13(19)9-7-12/h2-11H,1H3/b20-10+
InChIKey
BCBRADZKUJRXKE-KEBDBYFISA-N
Compound name
methyl 2-[(E)-(4-bromophenyl)methylideneamino]-1-oxoisoquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.01096 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.01824 177.6
[M+Na]+ 407.00018 189.3
[M-H]- 383.00368 187.8
[M+NH4]+ 402.04478 193.1
[M+K]+ 422.97412 177.5
[M+H-H2O]+ 367.00822 174.5
[M+HCOO]- 429.00916 198.8
[M+CH3COO]- 443.02481 217.8
[M+Na-2H]- 404.98563 184.2
[M]+ 384.01041 199.5
[M]- 384.01151 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.