CID 5900390

Nsc648653

Structural Information

Molecular Formula
C31H23ClN6O4
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)/C(=N/NC(=O)C2=CC=NC=C2)/CC3=NC4=C(C=C(C=C4)C(=O)C5=CC=CC=C5)NC3=O
InChI
InChI=1S/C31H23ClN6O4/c1-18-15-22(32)8-10-23(18)35-31(42)27(37-38-29(40)20-11-13-33-14-12-20)17-26-30(41)36-25-16-21(7-9-24(25)34-26)28(39)19-5-3-2-4-6-19/h2-16H,17H2,1H3,(H,35,42)(H,36,41)(H,38,40)/b37-27+
InChIKey
LTNPZBURFZHTKJ-NXEFEZKASA-N
Compound name
N-[(E)-[3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-(4-chloro-2-methylanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1469 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.15418 232.6
[M+Na]+ 601.13612 236.7
[M-H]- 577.13962 241.5
[M+NH4]+ 596.18072 231.1
[M+K]+ 617.11006 229.4
[M+H-H2O]+ 561.14416 218.6
[M+HCOO]- 623.14510 244.9
[M+CH3COO]- 637.16075 237.0
[M+Na-2H]- 599.12157 235.2
[M]+ 578.14635 234.3
[M]- 578.14745 234.3
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

No patent data available for this compound.