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 236.1
[M+Na]+ 638.01016 246.0
[M-H]- 614.01366 243.2
[M+NH4]+ 633.05476 235.4
[M+K]+ 653.98410 238.4
[M+H-H2O]+ 598.01820 226.0
[M+HCOO]- 660.01914 239.8
[M+CH3COO]- 674.03479 260.9
[M+Na-2H]- 635.99561 238.0
[M]+ 615.02039 242.7
[M]- 615.02149 242.7
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.