CID 103087

65059-52-1

Structural Information

Molecular Formula
C25H22N4O8S2
SMILES
CC1=NN(C(=O)C1C=CC=CC=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C)C4=CC=C(C=C4)S(=O)(=O)O
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/h3-15,22H,1-2H3,(H,32,33,34)(H,35,36,37)
InChIKey
ZYEKPKUEHLUSET-UHFFFAOYSA-N
Compound name
4-[3-methyl-4-[5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

570.0879 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.09518 236.3
[M+Na]+ 593.07712 244.6
[M-H]- 569.08062 243.0
[M+NH4]+ 588.12172 237.8
[M+K]+ 609.05106 236.7
[M+H-H2O]+ 553.08516 230.1
[M+HCOO]- 615.08610 240.4
[M+CH3COO]- 629.10175 240.9
[M+Na-2H]- 591.06257 231.7
[M]+ 570.08735 241.1
[M]- 570.08845 241.1
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.