CID 166149

70833-54-4

Structural Information

Molecular Formula
C29H19ClFN7O13S4
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)Cl)F)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C29H19ClFN7O13S4/c30-14-4-6-15(7-5-14)32-28-34-27(31)35-29(36-28)33-20-12-16(52(40,41)42)10-13-11-22(54(46,47)48)24(25(39)23(13)20)38-37-19-9-8-17-18(26(19)55(49,50)51)2-1-3-21(17)53(43,44)45/h1-12,39H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36)
InChIKey
FFYRWEINEBMVTH-UHFFFAOYSA-N
Compound name
5-[[4-(4-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

854.9596 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.96688 248.9
[M+Na]+ 877.94882 264.0
[M-H]- 853.95232 249.9
[M+NH4]+ 872.99342 255.1
[M+K]+ 893.92276 246.9
[M+H-H2O]+ 837.95686 236.2
[M+HCOO]- 899.95780 256.4
[M+CH3COO]- 913.97345 259.5
[M+Na-2H]- 875.93427 264.8
[M]+ 854.95905 287.7
[M]- 854.96015 287.7
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