CID 3010836

Schembl7483755

Structural Information

Molecular Formula
C16H12ClN3O2
SMILES
C1=CC=C2C(=C1)C(=O)C(=NN2)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H12ClN3O2/c17-11-7-5-10(6-8-11)9-18-16(22)14-15(21)12-3-1-2-4-13(12)19-20-14/h1-8H,9H2,(H,18,22)(H,19,21)
InChIKey
JIWQWMPZMQAFLY-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-4-oxo-1H-cinnoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

313.0618 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06908 168.4
[M+Na]+ 336.05102 177.9
[M-H]- 312.05452 172.2
[M+NH4]+ 331.09562 181.0
[M+K]+ 352.02496 170.5
[M+H-H2O]+ 296.05906 159.6
[M+HCOO]- 358.06000 183.8
[M+CH3COO]- 372.07565 179.0
[M+Na-2H]- 334.03647 175.0
[M]+ 313.06125 169.6
[M]- 313.06235 169.6
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