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 233.8
[M+Na]+ 803.90202 248.6
[M-H]- 779.90552 235.3
[M+NH4]+ 798.94662 240.0
[M+K]+ 819.87596 231.8
[M+H-H2O]+ 763.91006 222.7
[M+HCOO]- 825.91100 241.8
[M+CH3COO]- 839.92665 245.3
[M+Na-2H]- 801.88747 250.6
[M]+ 780.91225 268.8
[M]- 780.91335 268.8
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.