CID 136125598

Einecs 280-447-8

Structural Information

Molecular Formula
C29H20Cl2F2N12O8S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)O)C3=CC=C(C=C3)NC4=NC(=NC(=N4)Cl)NC5=C(C=CC(=C5)NC6=C(C(=NC(=N6)F)F)Cl)S(=O)(=O)O
InChI
InChI=1S/C29H20Cl2F2N12O8S2/c1-12-22(43-42-17-11-16(54(48,49)50)7-8-19(17)46)25(47)45(44-12)15-5-2-13(3-6-15)35-28-39-26(31)40-29(41-28)36-18-10-14(4-9-20(18)55(51,52)53)34-24-21(30)23(32)37-27(33)38-24/h2-11,22,46H,1H3,(H,34,37,38)(H,48,49,50)(H,51,52,53)(H2,35,36,39,40,41)
InChIKey
NGJQKJHLJZISBZ-UHFFFAOYSA-N
Compound name
4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[[4-chloro-6-[4-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.0314 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.03868 236.4
[M+Na]+ 859.02062 249.2
[M-H]- 835.02412 230.9
[M+NH4]+ 854.06522 239.9
[M+K]+ 874.99456 232.9
[M+H-H2O]+ 819.02866 219.2
[M+HCOO]- 881.02960 241.4
[M+CH3COO]- 895.04525 244.8
[M+Na-2H]- 857.00607 246.3
[M]+ 836.03085 269.4
[M]- 836.03195 269.4
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.