CID 466895

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

Structural Information

Molecular Formula
C13H10ClN3O4
SMILES
C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N(C1C#N)C(=O)OCCCl
InChI
InChI=1S/C13H10ClN3O4/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
QRYNVSIHACGFFQ-UHFFFAOYSA-N
Compound name
2-chloroethyl 2-cyano-6-nitro-2H-quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

307.03598 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.04326 169.6
[M+Na]+ 330.02520 179.1
[M-H]- 306.02870 171.5
[M+NH4]+ 325.06980 182.4
[M+K]+ 345.99914 170.1
[M+H-H2O]+ 290.03324 160.7
[M+HCOO]- 352.03418 182.7
[M+CH3COO]- 366.04983 206.9
[M+Na-2H]- 328.01065 174.4
[M]+ 307.03543 166.4
[M]- 307.03653 166.4
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.