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

2
Annotation Hits: 0
References: 0
Patents: 451.02167 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	452.028946	192.9
[M+Na]+	474.010888	200.8
[M-H]-	450.014394	197.6
[M+NH4]+	469.055493	202.7
[M+K]+	489.984828	196.5
[M+H-H2O]+	434.018930	183.0
[M+HCOO]-	496.019871	204.7
[M+CH3COO]-	510.035521	234.3
[M+Na-2H]-	471.996336	195.4
[M]+	451.02112142	197.0
[M]-	451.02221858	197.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.