CID 172881

71720-91-7

Structural Information

Molecular Formula
C24H14ClF2N5O13S4
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC3=C(C(=NC(=N3)F)F)Cl)S(=O)(=O)O)N=NC4=CC5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C24H14ClF2N5O13S4/c25-19-22(26)29-24(27)30-23(19)28-11-1-2-13-9(3-11)6-18(49(43,44)45)20(21(13)33)32-31-15-8-14-10(5-17(15)48(40,41)42)4-12(46(34,35)36)7-16(14)47(37,38)39/h1-8,33H,(H,28,29,30)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
OLIDPPBSHOVWMI-UHFFFAOYSA-N
Compound name
7-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

780.9128 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.92008 180.4
[M+Na]+ 803.90202 188.2
[M+NH4]+ 798.94662 185.2
[M+K]+ 819.87596 190.9
[M-H]- 779.90552 179.7
[M+Na-2H]- 801.88747 208.1
[M]+ 780.91225 182.8
[M]- 780.91335 182.8
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.