CID 173353

75198-90-2

Structural Information

Molecular Formula
C25H17ClFN5O10S3
SMILES
CC1=C(C(=NC(=N1)F)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C5=CC=CC=C5C=C4)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C25H17ClFN5O10S3/c1-11-20(26)24(30-25(27)28-11)29-17-10-14(43(34,35)36)8-13-9-18(44(37,38)39)21(22(33)19(13)17)32-31-16-7-6-12-4-2-3-5-15(12)23(16)45(40,41)42/h2-10,33H,1H3,(H,28,29,30)(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
HZXUWNMHMUNHBX-UHFFFAOYSA-N
Compound name
5-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

696.981 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.98828 245.1
[M+Na]+ 719.97022 199.3
[M+NH4]+ 715.01482 196.3
[M+K]+ 735.94416 200.4
[M-H]- 695.97372 190.4
[M+Na-2H]- 717.95567 216.9
[M]+ 696.98045 193.9
[M]- 696.98155 193.9
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.