CID 105472

67599-12-6

Structural Information

Molecular Formula
C16H13ClF3N3O5S
SMILES
CCN(C1=C(C=C(C=C1)S(=O)(=O)O)C(=O)O)N=NC2=C(C=CC(=C2)C(F)(F)F)Cl
InChI
InChI=1S/C16H13ClF3N3O5S/c1-2-23(14-6-4-10(29(26,27)28)8-11(14)15(24)25)22-21-13-7-9(16(18,19)20)3-5-12(13)17/h3-8H,2H2,1H3,(H,24,25)(H,26,27,28)
InChIKey
HXJKKEBSNOQLML-UHFFFAOYSA-N
Compound name
2-[[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-ethylamino]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.02167 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.02895 191.1
[M+Na]+ 474.01089 197.2
[M+NH4]+ 469.05549 193.1
[M+K]+ 489.98483 193.2
[M-H]- 450.01439 188.5
[M+Na-2H]- 471.99634 194.6
[M]+ 451.02112 191.3
[M]- 451.02222 191.3
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.