CID 3022815

93893-61-9

Structural Information

Molecular Formula
C21H24N6O6S
SMILES
CCC(C)(C)C1=CC(=C(C(=C1)[N+](=O)[O-])O)N=NC2C(=NN(C2=O)C3=CC(=CC=C3)S(=O)(=O)N)C
InChI
InChI=1S/C21H24N6O6S/c1-5-21(3,4)13-9-16(19(28)17(10-13)27(30)31)23-24-18-12(2)25-26(20(18)29)14-7-6-8-15(11-14)34(22,32)33/h6-11,18,28H,5H2,1-4H3,(H2,22,32,33)
InChIKey
MBPFRQUBNCXWGR-UHFFFAOYSA-N
Compound name
3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

488.1478 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.15508 212.8
[M+Na]+ 511.13702 217.7
[M-H]- 487.14052 221.9
[M+NH4]+ 506.18162 218.0
[M+K]+ 527.11096 209.5
[M+H-H2O]+ 471.14506 207.6
[M+HCOO]- 533.14600 230.2
[M+CH3COO]- 547.16165 239.7
[M+Na-2H]- 509.12247 218.3
[M]+ 488.14725 214.5
[M]- 488.14835 214.5
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.