CID 12971969

Schembl6975499

Structural Information

Molecular Formula
C16H11ClIN3O2
SMILES
C1=CC(=CC=C1CNC(=O)C2=NNC3=C(C2=O)C=C(C=C3)I)Cl
InChI
InChI=1S/C16H11ClIN3O2/c17-10-3-1-9(2-4-10)8-19-16(23)14-15(22)12-7-11(18)5-6-13(12)20-21-14/h1-7H,8H2,(H,19,23)(H,20,22)
InChIKey
BTGBORPXBJHOIP-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-iodo-4-oxo-1H-cinnoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

438.95844 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.96572 177.0
[M+Na]+ 461.94766 179.7
[M-H]- 437.95116 173.6
[M+NH4]+ 456.99226 184.4
[M+K]+ 477.92160 178.4
[M+H-H2O]+ 421.95570 164.7
[M+HCOO]- 483.95664 187.4
[M+CH3COO]- 497.97229 183.1
[M+Na-2H]- 459.93311 171.1
[M]+ 438.95789 175.8
[M]- 438.95899 175.8
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

patents stripe