CID 3336082

1-(4-chlorophenyl)-3-(4-diethylamino-ortho-tolyl)-2-thiourea

Structural Information

Molecular Formula
C18H22ClN3S
SMILES
CCN(CC)C1=CC(=C(C=C1)NC(=S)NC2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C18H22ClN3S/c1-4-22(5-2)16-10-11-17(13(3)12-16)21-18(23)20-15-8-6-14(19)7-9-15/h6-12H,4-5H2,1-3H3,(H2,20,21,23)
InChIKey
DCQYKXJGJACHKI-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

347.12228 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12956 182.5
[M+Na]+ 370.11150 188.6
[M-H]- 346.11500 190.3
[M+NH4]+ 365.15610 197.2
[M+K]+ 386.08544 182.2
[M+H-H2O]+ 330.11954 174.7
[M+HCOO]- 392.12048 198.2
[M+CH3COO]- 406.13613 221.6
[M+Na-2H]- 368.09695 182.6
[M]+ 347.12173 186.2
[M]- 347.12283 186.2
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

patents stripe