CID 105472

Dtxsid20889859

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 192.9
[M+Na]+ 474.01089 200.8
[M-H]- 450.01439 197.6
[M+NH4]+ 469.05549 202.7
[M+K]+ 489.98483 196.5
[M+H-H2O]+ 434.01893 183.0
[M+HCOO]- 496.01987 204.7
[M+CH3COO]- 510.03552 234.3
[M+Na-2H]- 471.99634 195.4
[M]+ 451.02112 197.0
[M]- 451.02222 197.0
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.