CID 5986928

90066-12-9

Structural Information

Molecular Formula
C23H16N4O12S2
SMILES
C1=CC(=CC=C1N2C(=O)C(=C(N2)C(=O)O)/C=C/C=C/3\C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/b2-1+,17-3+
InChIKey
SFWSBBFIPHWMPI-ZBXWISFFSA-N
Compound name
(4E)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

604.0206 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.02788 217.9
[M+Na]+ 627.00982 224.9
[M+NH4]+ 622.05442 221.1
[M+K]+ 642.98376 223.3
[M-H]- 603.01332 214.8
[M+Na-2H]- 624.99527 232.0
[M]+ 604.02005 219.0
[M]- 604.02115 219.0
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