CID 135850405

Einecs 277-756-5

Structural Information

Molecular Formula
C20H11ClF2N6O10S2
SMILES
C1=CC(=CC2=C(C(=C(C=C21)S(=O)(=O)O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)O)NC4=C(C(=NC(=N4)F)F)Cl
InChI
InChI=1S/C20H11ClF2N6O10S2/c21-14-18(22)25-20(23)26-19(14)24-8-2-1-7-3-12(40(34,35)36)15(16(30)10(7)4-8)28-27-11-5-9(29(32)33)6-13(17(11)31)41(37,38)39/h1-6,30-31H,(H,24,25,26)(H,34,35,36)(H,37,38,39)
InChIKey
ZWRZGESVAXJWHF-UHFFFAOYSA-N
Compound name
6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.96344 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.97072 222.3
[M+Na]+ 654.95266 226.4
[M-H]- 630.95616 225.1
[M+NH4]+ 649.99726 219.0
[M+K]+ 670.92660 217.1
[M+H-H2O]+ 614.96070 216.1
[M+HCOO]- 676.96164 225.0
[M+CH3COO]- 690.97729 254.2
[M+Na-2H]- 652.93811 241.8
[M]+ 631.96289 255.1
[M]- 631.96399 255.1
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.