CID 385611

Nsc676916

Structural Information

Molecular Formula
C22H23N5O9S2
SMILES
CC1=CC(=CC=C1)NC(=O)CC(=O)N2C(=O)C(C(=N2)C)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C22H23N5O9S2/c1-14-4-3-5-17(12-14)23-19(28)13-20(29)27-22(30)21(15(2)26-27)25-24-16-6-8-18(9-7-16)37(31,32)11-10-36-38(33,34)35/h3-9,12,21H,10-11,13H2,1-2H3,(H,23,28)(H,33,34,35)
InChIKey
GVZLFFMMHWPJBX-UHFFFAOYSA-N
Compound name
2-[4-[[3-methyl-1-[3-(3-methylanilino)-3-oxopropanoyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.09375 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.10103 227.6
[M+Na]+ 588.08297 231.2
[M-H]- 564.08647 235.4
[M+NH4]+ 583.12757 229.9
[M+K]+ 604.05691 227.9
[M+H-H2O]+ 548.09101 218.5
[M+HCOO]- 610.09195 238.9
[M+CH3COO]- 624.10760 252.6
[M+Na-2H]- 586.06842 231.0
[M]+ 565.09320 235.6
[M]- 565.09430 235.6
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.