CID 362539

Nsc626613

Structural Information

Molecular Formula
C18H13N5O6
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H13N5O6/c1-10-15(20-19-14-5-3-2-4-13(14)18(26)27)17(25)22(21-10)16(24)11-6-8-12(9-7-11)23(28)29/h2-9,15H,1H3,(H,26,27)
InChIKey
JFFACAUNKYTWPV-UHFFFAOYSA-N
Compound name
2-[[3-methyl-1-(4-nitrobenzoyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.08658 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.09386 186.2
[M+Na]+ 418.07580 191.5
[M-H]- 394.07930 195.8
[M+NH4]+ 413.12040 194.6
[M+K]+ 434.04974 184.9
[M+H-H2O]+ 378.08384 180.0
[M+HCOO]- 440.08478 210.9
[M+CH3COO]- 454.10043 220.5
[M+Na-2H]- 416.06125 190.1
[M]+ 395.08603 186.3
[M]- 395.08713 186.3
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.