CID 5496892

1-(4-cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea

Structural Information

Molecular Formula
C16H12Cl2N4S
SMILES
C1=CC(=C(C(=C1)Cl)C/C(=N/C(=S)NC2=CC=C(C=C2)C#N)/N)Cl
InChI
InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)
InChIKey
NWKJBFSBEAMDBE-UHFFFAOYSA-N
Compound name
(1Z)-1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(4-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

4
Patents

362.01596 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.023236 193.6
[M+Na]+ 385.005178 203.7
[M-H]- 361.008684 199.5
[M+NH4]+ 380.049783 206.3
[M+K]+ 400.979118 195.2
[M+H-H2O]+ 345.013220 181.2
[M+HCOO]- 407.014161 201.7
[M+CH3COO]- 421.029811 227.0
[M+Na-2H]- 382.990626 191.9
[M]+ 362.01541142 190.6
[M]- 362.01650858 190.6
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