CID 3017467

63899-00-3

Structural Information

Molecular Formula
C17H16N6O5S
SMILES
CC1=CC(=C(C=C1)N=NC2C(=NN(C2=O)C3=CC(=CC=C3)S(=O)(=O)N)C)[N+](=O)[O-]
InChI
InChI=1S/C17H16N6O5S/c1-10-6-7-14(15(8-10)23(25)26)19-20-16-11(2)21-22(17(16)24)12-4-3-5-13(9-12)29(18,27)28/h3-9,16H,1-2H3,(H2,18,27,28)
InChIKey
QECWZSQQCHEKBD-UHFFFAOYSA-N
Compound name
3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0903 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09758 193.8
[M+Na]+ 439.07952 200.6
[M-H]- 415.08302 204.4
[M+NH4]+ 434.12412 202.5
[M+K]+ 455.05346 192.1
[M+H-H2O]+ 399.08756 188.1
[M+HCOO]- 461.08850 215.4
[M+CH3COO]- 475.10415 226.5
[M+Na-2H]- 437.06497 199.2
[M]+ 416.08975 194.9
[M]- 416.09085 194.9
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.