CID 17039596

892874-41-8

Structural Information

Molecular Formula
C15H14BrNO4
SMILES
CCOC(=O)C1=C(N=C2C=C(C=CC2=C1)Br)C(=O)OCC
InChI
InChI=1S/C15H14BrNO4/c1-3-20-14(18)11-7-9-5-6-10(16)8-12(9)17-13(11)15(19)21-4-2/h5-8H,3-4H2,1-2H3
InChIKey
TWIQBJPCMUMTST-UHFFFAOYSA-N
Compound name
diethyl 7-bromoquinoline-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.01062 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.01790 169.1
[M+Na]+ 373.99984 180.3
[M-H]- 350.00334 174.9
[M+NH4]+ 369.04444 185.9
[M+K]+ 389.97378 169.8
[M+H-H2O]+ 334.00788 167.6
[M+HCOO]- 396.00882 186.9
[M+CH3COO]- 410.02447 208.5
[M+Na-2H]- 371.98529 173.9
[M]+ 351.01007 192.6
[M]- 351.01117 192.6
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

No patent data available for this compound.