CID 3003660

1-(8-methoxy-4-quinolyl)-3-(3-nitrophenyl)thiourea

Structural Information

Molecular Formula
C17H14N4O3S
SMILES
COC1=CC=CC2=C(C=CN=C21)NC(=S)NC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H14N4O3S/c1-24-15-7-3-6-13-14(8-9-18-16(13)15)20-17(25)19-11-4-2-5-12(10-11)21(22)23/h2-10H,1H3,(H2,18,19,20,25)
InChIKey
GSOSANIVGYFMBQ-UHFFFAOYSA-N
Compound name
1-(8-methoxyquinolin-4-yl)-3-(3-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.07867 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.08595 174.5
[M+Na]+ 377.06789 179.6
[M-H]- 353.07139 180.4
[M+NH4]+ 372.11249 185.5
[M+K]+ 393.04183 170.1
[M+H-H2O]+ 337.07593 169.5
[M+HCOO]- 399.07687 193.2
[M+CH3COO]- 413.09252 210.3
[M+Na-2H]- 375.05334 182.0
[M]+ 354.07812 173.8
[M]- 354.07922 173.8
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.