CID 790775

134826-63-4

Structural Information

Molecular Formula
C17H12N2O3S
SMILES
C1=CC=C2C(=C1)C=CC(=N2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O3S/c20-16(13-5-8-14(9-6-13)19(21)22)11-23-17-10-7-12-3-1-2-4-15(12)18-17/h1-10H,11H2
InChIKey
UNTJHHOBHBTPMM-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-2-quinolin-2-ylsulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.05685 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06413 170.7
[M+Na]+ 347.04607 176.9
[M-H]- 323.04957 176.7
[M+NH4]+ 342.09067 183.4
[M+K]+ 363.02001 167.5
[M+H-H2O]+ 307.05411 166.2
[M+HCOO]- 369.05505 187.7
[M+CH3COO]- 383.07070 200.8
[M+Na-2H]- 345.03152 176.9
[M]+ 324.05630 171.3
[M]- 324.05740 171.3
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.