CID 3003659

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

Structural Information

Molecular Formula
C17H14ClN3OS
SMILES
COC1=CC=CC2=C(C=CN=C21)NC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H14ClN3OS/c1-22-15-4-2-3-13-14(9-10-19-16(13)15)21-17(23)20-12-7-5-11(18)6-8-12/h2-10H,1H3,(H2,19,20,21,23)
InChIKey
MPPBNEXLJCDDPY-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(8-methoxyquinolin-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.0546 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06188 174.6
[M+Na]+ 366.04382 183.4
[M-H]- 342.04732 180.9
[M+NH4]+ 361.08842 188.7
[M+K]+ 382.01776 176.0
[M+H-H2O]+ 326.05186 166.9
[M+HCOO]- 388.05280 188.3
[M+CH3COO]- 402.06845 185.2
[M+Na-2H]- 364.02927 179.5
[M]+ 343.05405 178.4
[M]- 343.05515 178.4
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.