CID 175096

1h-pyrazole-3-carboxylic acid, 4-((5-((5-chloro-6-methyl-2-(methylsulfonyl)-4-pyrimidinyl)amino)-2-sulfophenyl)azo)-4,5-dihydro-1-(2-methyl-4-sulfophenyl)-5-oxo-, sodium salt

Structural Information

Molecular Formula
C23H20ClN7O11S3
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=C4Cl)C)S(=O)(=O)C)S(=O)(=O)O
InChI
InChI=1S/C23H20ClN7O11S3/c1-10-8-13(44(37,38)39)5-6-15(10)31-21(32)18(19(30-31)22(33)34)29-28-14-9-12(4-7-16(14)45(40,41)42)26-20-17(24)11(2)25-23(27-20)43(3,35)36/h4-9,18H,1-3H3,(H,33,34)(H,25,26,27)(H,37,38,39)(H,40,41,42)
InChIKey
APHVVPPDBAKWTE-UHFFFAOYSA-N
Compound name
4-[[5-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.00714 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.01442 216.3
[M+Na]+ 723.99636 228.7
[M-H]- 699.99986 214.9
[M+NH4]+ 719.04096 220.7
[M+K]+ 739.97030 213.3
[M+H-H2O]+ 684.00440 201.9
[M+HCOO]- 746.00534 222.7
[M+CH3COO]- 760.02099 271.2
[M+Na-2H]- 721.98181 228.0
[M]+ 701.00659 245.3
[M]- 701.00769 245.3
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.

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No patent data available for this compound.