CID 3022980

93940-52-4

Structural Information

Molecular Formula
C17H16N6O6S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])OC)C3=CC(=CC=C3)S(=O)(=O)N
InChI
InChI=1S/C17H16N6O6S/c1-10-16(20-19-14-7-6-12(23(25)26)9-15(14)29-2)17(24)22(21-10)11-4-3-5-13(8-11)30(18,27)28/h3-9,16H,1-2H3,(H2,18,27,28)
InChIKey
QLPVKUZJTMZPJA-UHFFFAOYSA-N
Compound name
3-[4-[(2-methoxy-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.0852 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.09248 196.1
[M+Na]+ 455.07442 202.5
[M-H]- 431.07792 206.7
[M+NH4]+ 450.11902 204.0
[M+K]+ 471.04836 194.7
[M+H-H2O]+ 415.08246 190.2
[M+HCOO]- 477.08340 217.9
[M+CH3COO]- 491.09905 228.7
[M+Na-2H]- 453.05987 202.1
[M]+ 432.08465 198.5
[M]- 432.08575 198.5
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

No patent data available for this compound.