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 231.1
[M+Na]+ 623.99447 240.8
[M-H]- 599.99797 238.1
[M+NH4]+ 619.03907 230.7
[M+K]+ 639.96841 233.3
[M+H-H2O]+ 584.00251 221.0
[M+HCOO]- 646.00345 235.3
[M+CH3COO]- 660.01910 256.8
[M+Na-2H]- 621.97992 234.1
[M]+ 601.00470 237.1
[M]- 601.00580 237.1
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.