CID 466897

2-bromoethyl 2-cyano-6-nitro-2h-quinoline-1-carboxylate

Structural Information

Molecular Formula
C13H10BrN3O4
SMILES
C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N(C1C#N)C(=O)OCCBr
InChI
InChI=1S/C13H10BrN3O4/c14-5-6-21-13(18)16-11(8-15)2-1-9-7-10(17(19)20)3-4-12(9)16/h1-4,7,11H,5-6H2
InChIKey
MNRQRPDWPBAQMQ-UHFFFAOYSA-N
Compound name
2-bromoethyl 2-cyano-6-nitro-2H-quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.98547 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.99275 170.6
[M+Na]+ 373.97469 182.0
[M-H]- 349.97819 173.7
[M+NH4]+ 369.01929 184.3
[M+K]+ 389.94863 166.4
[M+H-H2O]+ 333.98273 165.7
[M+HCOO]- 395.98367 187.6
[M+CH3COO]- 409.99932 211.4
[M+Na-2H]- 371.96014 176.5
[M]+ 350.98492 182.7
[M]- 350.98602 182.7
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.