CID 3246633

1-(4-chloro-7-methoxy-2-quinolyl)-3-phenyl-2-thiourea

Structural Information

Molecular Formula
C17H14ClN3OS
SMILES
COC1=CC2=C(C=C1)C(=CC(=N2)NC(=S)NC3=CC=CC=C3)Cl
InChI
InChI=1S/C17H14ClN3OS/c1-22-12-7-8-13-14(18)10-16(20-15(13)9-12)21-17(23)19-11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,20,21,23)
InChIKey
HZVNREMABNFFPU-UHFFFAOYSA-N
Compound name
1-(4-chloro-7-methoxyquinolin-2-yl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

343.0546 Da
Monoisotopic Mass

4.3
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

literature stripe

Patent stripe

patents stripe