CID 135849783

72928-86-0

Structural Information

Molecular Formula
C21H24N6O6S
SMILES
CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)N)N=NC3=C(C(=CC(=C3)CC(C)(C)C)[N+](=O)[O-])O
InChI
InChI=1S/C21H24N6O6S/c1-12-18(20(29)26(25-12)14-6-5-7-15(10-14)34(22,32)33)24-23-16-8-13(11-21(2,3)4)9-17(19(16)28)27(30)31/h5-10,25,28H,11H2,1-4H3,(H2,22,32,33)
InChIKey
LOGPGJCLFXTXDZ-UHFFFAOYSA-N
Compound name
3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.1478 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.15508 212.6
[M+Na]+ 511.13702 217.9
[M-H]- 487.14052 220.8
[M+NH4]+ 506.18162 217.3
[M+K]+ 527.11096 208.8
[M+H-H2O]+ 471.14506 207.5
[M+HCOO]- 533.14600 229.8
[M+CH3COO]- 547.16165 236.6
[M+Na-2H]- 509.12247 218.4
[M]+ 488.14725 213.7
[M]- 488.14835 213.7
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.