CID 175203

Einecs 276-915-6

Structural Information

Molecular Formula
C21H14ClF2N5O10S3
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=C(C(=NC(=N4)F)F)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H14ClF2N5O10S3/c1-8-4-14(41(34,35)36)12(7-13(8)40(31,32)33)28-29-17-15(42(37,38)39)6-9-5-10(2-3-11(9)18(17)30)25-20-16(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
MKBITEWRVKXQJY-UHFFFAOYSA-N
Compound name
2-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 235.5
[M+Na]+ 687.94515 242.0
[M+NH4]+ 682.98975 234.4
[M+K]+ 703.91909 173.8
[M-H]- 663.94865 233.3
[M+Na-2H]- 685.93060 190.4
[M]+ 664.95538 236.6
[M]- 664.95648 236.6
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

patents stripe