CID 370457

Nsc643588

Structural Information

Molecular Formula
C27H21ClN6O6
SMILES
CC1=CC=C(C=C1)N(C(=O)CC(=O)N2C(=O)C(C(=N2)C)N=NC3=CC=C(C=C3)[N+](=O)[O-])C(=O)C4=CC=CC=C4Cl
InChI
InChI=1S/C27H21ClN6O6/c1-16-7-11-19(12-8-16)32(26(37)21-5-3-4-6-22(21)28)23(35)15-24(36)33-27(38)25(17(2)31-33)30-29-18-9-13-20(14-10-18)34(39)40/h3-14,25H,15H2,1-2H3
InChIKey
LEPKGGMLGOFPKJ-UHFFFAOYSA-N
Compound name
2-chloro-N-[3-[3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.1211 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.12838 231.5
[M+Na]+ 583.11032 234.0
[M-H]- 559.11382 245.5
[M+NH4]+ 578.15492 234.2
[M+K]+ 599.08426 227.1
[M+H-H2O]+ 543.11836 223.2
[M+HCOO]- 605.11930 251.3
[M+CH3COO]- 619.13495 256.3
[M+Na-2H]- 581.09577 231.6
[M]+ 560.12055 235.6
[M]- 560.12165 235.6
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.