CID 3003658

1-(4-chlorophenyl)-3-(6-methyl-4-quinolyl)thiourea

Structural Information

Molecular Formula
C17H14ClN3S
SMILES
CC1=CC2=C(C=CN=C2C=C1)NC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H14ClN3S/c1-11-2-7-15-14(10-11)16(8-9-19-15)21-17(22)20-13-5-3-12(18)4-6-13/h2-10H,1H3,(H2,19,20,21,22)
InChIKey
RZJCJTHAJIKWDL-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(6-methylquinolin-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.0597 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06698 171.5
[M+Na]+ 350.04892 180.6
[M-H]- 326.05242 177.9
[M+NH4]+ 345.09352 186.4
[M+K]+ 366.02286 172.5
[M+H-H2O]+ 310.05696 164.0
[M+HCOO]- 372.05790 185.0
[M+CH3COO]- 386.07355 182.4
[M+Na-2H]- 348.03437 176.2
[M]+ 327.05915 173.9
[M]- 327.06025 173.9
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.