CID 44147292

72138-93-3

Structural Information

Molecular Formula
C21H16ClF2N7O7S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC(=CC(=C2C)NC3=C(C(=NC(=N3)F)F)Cl)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C21H16ClF2N7O7S2/c1-9-14(25-19-16(22)18(23)26-21(24)27-19)7-13(40(36,37)38)8-15(9)28-29-17-10(2)30-31(20(17)32)11-3-5-12(6-4-11)39(33,34)35/h3-8,17H,1-2H3,(H,25,26,27)(H,33,34,35)(H,36,37,38)
InChIKey
RGHCUQWPZYSDHA-UHFFFAOYSA-N
Compound name
3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-methyl-5-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.02094 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.02822 232.2
[M+Na]+ 638.01016 240.6
[M+NH4]+ 633.05476 231.7
[M+K]+ 653.98410 237.0
[M-H]- 614.01366 232.1
[M+Na-2H]- 635.99561 236.5
[M]+ 615.02039 233.8
[M]- 615.02149 233.8
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.