CID 99030

Dtxsid5068653

Structural Information

Molecular Formula
C21H18N4O8S2
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)C=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C
InChI
InChI=1S/C21H18N4O8S2/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33/h3-11,22H,1-2H3,(H,28,29,30)(H,31,32,33)
InChIKey
UMEYRAKVIDOKMU-UHFFFAOYSA-N
Compound name
4-[5-methyl-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

518.0566 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.06388 220.1
[M+Na]+ 541.04582 229.7
[M+NH4]+ 536.09042 220.5
[M+K]+ 557.01976 228.2
[M-H]- 517.04932 219.5
[M+Na-2H]- 539.03127 223.0
[M]+ 518.05605 221.7
[M]- 518.05715 221.7
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

patents stripe