CID 476604

Schembl4431508

Structural Information

Molecular Formula
C17H10ClN3O3
SMILES
C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N(C1C#N)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H10ClN3O3/c18-13-4-1-11(2-5-13)17(22)20-15(10-19)6-3-12-9-14(21(23)24)7-8-16(12)20/h1-9,15H
InChIKey
YIDSPCFILARTAW-UHFFFAOYSA-N
Compound name
1-(4-chlorobenzoyl)-6-nitro-2H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

339.04108 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.04836 183.8
[M+Na]+ 362.03030 193.7
[M-H]- 338.03380 187.8
[M+NH4]+ 357.07490 194.8
[M+K]+ 378.00424 181.9
[M+H-H2O]+ 322.03834 173.3
[M+HCOO]- 384.03928 196.3
[M+CH3COO]- 398.05493 213.7
[M+Na-2H]- 360.01575 187.4
[M]+ 339.04053 178.5
[M]- 339.04163 178.5
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

patents stripe