CID 174929

72139-22-1

Structural Information

Molecular Formula
C20H14ClF2N7O7S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)NC3=C(C(=NC(=N3)F)F)Cl)C4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H14ClF2N7O7S2/c1-9-16(19(31)30(29-9)13-8-12(38(32,33)34)6-7-14(13)39(35,36)37)28-27-11-4-2-10(3-5-11)24-18-15(21)17(22)25-20(23)26-18/h2-8,16H,1H3,(H,24,25,26)(H,32,33,34)(H,35,36,37)
InChIKey
KXQHRWALALFEOE-UHFFFAOYSA-N
Compound name
2-[4-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.00525 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.01253 226.1
[M+Na]+ 623.99447 234.5
[M+NH4]+ 619.03907 225.8
[M+K]+ 639.96841 230.9
[M-H]- 599.99797 226.0
[M+Na-2H]- 621.97992 231.0
[M]+ 601.00470 227.7
[M]- 601.00580 227.7
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.