CID 110616

68594-62-7

Structural Information

Molecular Formula
C19H15F3N4O5S
SMILES
CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)O)N)C(F)(F)F
InChI
InChI=1S/C19H15F3N4O5S/c1-9(27)24-11-3-5-15(13(7-11)19(20,21)22)25-26-18-14(23)4-2-10-6-12(32(29,30)31)8-16(28)17(10)18/h2-8,28H,23H2,1H3,(H,24,27)(H,29,30,31)
InChIKey
WZMFZOXPBUCMPA-UHFFFAOYSA-N
Compound name
5-[[4-acetamido-2-(trifluoromethyl)phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

468.07153 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.07881 196.4
[M+Na]+ 491.06075 202.0
[M+NH4]+ 486.10535 198.0
[M+K]+ 507.03469 198.1
[M-H]- 467.06425 194.7
[M+Na-2H]- 489.04620 199.4
[M]+ 468.07098 196.4
[M]- 468.07208 196.4
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