CID 362538

Nsc626612

Structural Information

Molecular Formula
C18H12ClN5O6
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C(=O)C3=CC(=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C18H12ClN5O6/c1-9-15(21-20-14-5-3-2-4-13(14)18(27)28)17(26)23(22-9)16(25)10-6-11(19)8-12(7-10)24(29)30/h2-8,15H,1H3,(H,27,28)
InChIKey
FVXHANQYPFMYAF-UHFFFAOYSA-N
Compound name
2-[[1-(3-chloro-5-nitrobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.0476 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.05488 195.1
[M+Na]+ 452.03682 201.6
[M-H]- 428.04032 204.6
[M+NH4]+ 447.08142 203.3
[M+K]+ 468.01076 193.8
[M+H-H2O]+ 412.04486 189.8
[M+HCOO]- 474.04580 215.1
[M+CH3COO]- 488.06145 225.3
[M+Na-2H]- 450.02227 197.6
[M]+ 429.04705 198.0
[M]- 429.04815 198.0
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.