CID 136144542

71735-60-9

Structural Information

Molecular Formula
C24H14ClF2N5O14S4
SMILES
C1=CC2=C(C=C(C(=C2C=C1S(=O)(=O)O)N=NC3=CC(=C4C=C(C=C(C4=C3O)S(=O)(=O)O)NC5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C24H14ClF2N5O14S4/c25-19-22(26)29-24(27)30-23(19)28-8-3-12-15(48(38,39)40)6-13(21(34)18(12)17(4-8)50(44,45)46)31-32-20-11-5-9(47(35,36)37)1-2-10(11)16(7-14(20)33)49(41,42)43/h1-7,33-34H,(H,28,29,30)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
BLKSTGDXXZZDTK-UHFFFAOYSA-N
Compound name
7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-[(2-hydroxy-4,7-disulfonaphthalen-1-yl)diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

796.90765 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.91493 236.4
[M+Na]+ 819.89687 251.1
[M-H]- 795.90037 238.1
[M+NH4]+ 814.94147 242.7
[M+K]+ 835.87081 234.5
[M+H-H2O]+ 779.90491 225.8
[M+HCOO]- 841.90585 244.3
[M+CH3COO]- 855.92150 247.8
[M+Na-2H]- 817.88232 253.6
[M]+ 796.90710 270.8
[M]- 796.90820 270.8
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.