CID 487270

4-(5-nitro-8-quinolylthio)phenol

Structural Information

Molecular Formula
C15H10N2O3S
SMILES
C1=CC2=C(C=CC(=C2N=C1)SC3=CC=C(C=C3)O)[N+](=O)[O-]
InChI
InChI=1S/C15H10N2O3S/c18-10-3-5-11(6-4-10)21-14-8-7-13(17(19)20)12-2-1-9-16-15(12)14/h1-9,18H
InChIKey
QXCYPFGMJBDTAQ-UHFFFAOYSA-N
Compound name
4-(5-nitroquinolin-8-yl)sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.0412 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.04848 161.6
[M+Na]+ 321.03042 169.3
[M-H]- 297.03392 167.0
[M+NH4]+ 316.07502 175.2
[M+K]+ 337.00436 159.5
[M+H-H2O]+ 281.03846 157.9
[M+HCOO]- 343.03940 178.7
[M+CH3COO]- 357.05505 193.5
[M+Na-2H]- 319.01587 168.9
[M]+ 298.04065 161.5
[M]- 298.04175 161.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.