CID 5486569

Benzenesulfonic acid, 4-(4,5-dihydro-4-(5-(5-hydroxy-3-methyl-1-(4-sulfophenyl)-1h-pyrazol-4-yl)-2,4-pentadienylidene)-3-methyl-5-oxo-1h-pyrazol-1-yl)-

Structural Information

Molecular Formula
C25H22N4O8S2
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)/C=C/C=C/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C
InChI
InChI=1S/C25H22N4O8S2/c1-16-22(24(30)28(26-16)18-8-12-20(13-9-18)38(32,33)34)6-4-3-5-7-23-17(2)27-29(25(23)31)19-10-14-21(15-11-19)39(35,36)37/h3-15,26H,1-2H3,(H,32,33,34)(H,35,36,37)/b5-3+,6-4+,23-7-
InChIKey
TZTOFZIBLYUIGG-GSLHRLMQSA-N
Compound name
4-[5-methyl-4-[(1E,3E,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

570.0879 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.09518 234.4
[M+Na]+ 593.07712 243.2
[M+NH4]+ 588.12172 233.6
[M+K]+ 609.05106 240.7
[M-H]- 569.08062 233.1
[M+Na-2H]- 591.06257 236.4
[M]+ 570.08735 235.5
[M]- 570.08845 235.5
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

patents stripe