CID 173349

75198-88-8

Structural Information

Molecular Formula
C21H16ClFN6O12S4
SMILES
CC1=C(C(=NC(=N1)F)NC2=C(C=C(C(=C2)N)S(=O)(=O)O)N=NC3=CC4=C(C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)C(=C3)S(=O)(=O)O)Cl
InChI
InChI=1S/C21H16ClFN6O12S4/c1-8-19(22)20(27-21(23)25-8)26-14-6-13(24)18(45(39,40)41)7-15(14)29-28-9-2-11-12(16(3-9)43(33,34)35)4-10(42(30,31)32)5-17(11)44(36,37)38/h2-7H,24H2,1H3,(H,25,26,27)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKey
FFBJLVGMAYBWBG-UHFFFAOYSA-N
Compound name
7-[[4-amino-2-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-5-sulfophenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.9382 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.94548 225.2
[M+Na]+ 748.92742 238.9
[M-H]- 724.93092 225.9
[M+NH4]+ 743.97202 231.1
[M+K]+ 764.90136 223.9
[M+H-H2O]+ 708.93546 214.0
[M+HCOO]- 770.93640 232.9
[M+CH3COO]- 784.95205 272.9
[M+Na-2H]- 746.91287 244.3
[M]+ 725.93765 258.9
[M]- 725.93875 258.9
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.