CID 172388

69121-15-9

Structural Information

Molecular Formula
C21H14ClF2N5O10S3
SMILES
CC1=CC(=CC(=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=C(C(=NC(=N4)F)F)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H14ClF2N5O10S3/c1-8-4-11(40(31,32)33)7-14(42(37,38)39)16(8)28-29-17-13(41(34,35)36)6-9-5-10(2-3-12(9)18(17)30)25-20-15(22)19(23)26-21(24)27-20/h2-7,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
HKFQYIBMRWVHST-UHFFFAOYSA-N
Compound name
4-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

664.95593 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.96321 233.9
[M+Na]+ 687.94515 239.7
[M-H]- 663.94865 235.3
[M+NH4]+ 682.98975 230.5
[M+K]+ 703.91909 232.9
[M+H-H2O]+ 647.95319 225.1
[M+HCOO]- 709.95413 230.1
[M+CH3COO]- 723.96978 264.1
[M+Na-2H]- 685.93060 239.6
[M]+ 664.95538 239.6
[M]- 664.95648 239.6
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.