CID 42555

2-naphthalenesulfonic acid, 6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]azo]-4-hydroxy-

Structural Information

Molecular Formula
C17H11ClF3N3O4S
SMILES
C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)Cl)C(F)(F)F)N
InChI
InChI=1S/C17H11ClF3N3O4S/c18-9-2-4-13(11(6-9)17(19,20)21)23-24-16-12(22)3-1-8-5-10(29(26,27)28)7-14(25)15(8)16/h1-7,25H,22H2,(H,26,27,28)
InChIKey
QUNVBZBEOIMRIE-UHFFFAOYSA-N
Compound name
6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

117
Patents

445.01108 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.01836 194.1
[M+Na]+ 468.00030 204.8
[M-H]- 444.00380 198.2
[M+NH4]+ 463.04490 204.9
[M+K]+ 483.97424 198.1
[M+H-H2O]+ 428.00834 184.8
[M+HCOO]- 490.00928 204.7
[M+CH3COO]- 504.02493 232.0
[M+Na-2H]- 465.98575 198.6
[M]+ 445.01053 196.2
[M]- 445.01163 196.2
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