CID 3003231

Chembl306909

Structural Information

Molecular Formula
C18H18Cl2N4S
SMILES
CN(C)C(CC1=C(C=CC=C1Cl)Cl)NC(=S)NC2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H18Cl2N4S/c1-24(2)17(10-14-15(19)4-3-5-16(14)20)23-18(25)22-13-8-6-12(11-21)7-9-13/h3-9,17H,10H2,1-2H3,(H2,22,23,25)
InChIKey
NITGJTRQVFGFRC-UHFFFAOYSA-N
Compound name
1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)-1-(dimethylamino)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.06293 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.07021 199.7
[M+Na]+ 415.05215 208.3
[M-H]- 391.05565 205.7
[M+NH4]+ 410.09675 211.4
[M+K]+ 431.02609 200.7
[M+H-H2O]+ 375.06019 186.9
[M+HCOO]- 437.06113 206.7
[M+CH3COO]- 451.07678 234.7
[M+Na-2H]- 413.03760 197.3
[M]+ 392.06238 198.5
[M]- 392.06348 198.5
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.