CID 9820789

Methyl 3-{[(4-chlorobenzyl)amino]carbonyl]-4-hydroxy-6-cinnolinecarboxylate

Structural Information

Molecular Formula
C18H14ClN3O4
SMILES
COC(=O)C1=CC2=C(C=C1)NN=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H14ClN3O4/c1-26-18(25)11-4-7-14-13(8-11)16(23)15(22-21-14)17(24)20-9-10-2-5-12(19)6-3-10/h2-8H,9H2,1H3,(H,20,24)(H,21,23)
InChIKey
WKSKKVDMZYMYHS-UHFFFAOYSA-N
Compound name
methyl 3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-cinnoline-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

371.0673 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07458 181.7
[M+Na]+ 394.05652 190.8
[M-H]- 370.06002 185.8
[M+NH4]+ 389.10112 192.0
[M+K]+ 410.03046 184.6
[M+H-H2O]+ 354.06456 172.7
[M+HCOO]- 416.06550 196.1
[M+CH3COO]- 430.08115 214.8
[M+Na-2H]- 392.04197 185.7
[M]+ 371.06675 185.5
[M]- 371.06785 185.5
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