CID 175187

72828-73-0

Structural Information

Molecular Formula
C24H14ClF2N5O10S3
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C24H14ClF2N5O10S3/c25-18-22(26)29-24(27)30-23(18)28-11-4-5-12-10(8-11)9-17(44(37,38)39)19(20(12)33)32-31-15-7-6-13-14(21(15)45(40,41)42)2-1-3-16(13)43(34,35)36/h1-9,33H,(H,28,29,30)(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
VSNGRWKEPXWVJU-UHFFFAOYSA-N
Compound name
2-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

36
Patents

700.95593 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.96321 239.8
[M+Na]+ 723.94515 246.3
[M-H]- 699.94865 242.0
[M+NH4]+ 718.98975 236.0
[M+K]+ 739.91909 240.3
[M+H-H2O]+ 683.95319 230.9
[M+HCOO]- 745.95413 236.4
[M+CH3COO]- 759.96978 269.9
[M+Na-2H]- 721.93060 246.3
[M]+ 700.95538 247.2
[M]- 700.95648 247.2
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

patents stripe