CID 9575394

Chembl70420

Structural Information

Molecular Formula
C17H14Cl2N4S
SMILES
CC(C1=C(C=CC=C1Cl)Cl)/C(=N/C(=S)NC2=CC=C(C=C2)C#N)/N
InChI
InChI=1S/C17H14Cl2N4S/c1-10(15-13(18)3-2-4-14(15)19)16(21)23-17(24)22-12-7-5-11(9-20)6-8-12/h2-8,10H,1H3,(H3,21,22,23,24)
InChIKey
VSNAEUYJZIZDQI-UHFFFAOYSA-N
Compound name
(1Z)-1-[1-amino-2-(2,6-dichlorophenyl)propylidene]-3-(4-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.03162 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.03890 198.0
[M+Na]+ 399.02084 207.3
[M-H]- 375.02434 203.8
[M+NH4]+ 394.06544 210.0
[M+K]+ 414.99478 199.1
[M+H-H2O]+ 359.02888 185.6
[M+HCOO]- 421.02982 204.8
[M+CH3COO]- 435.04547 230.4
[M+Na-2H]- 397.00629 194.9
[M]+ 376.03107 194.9
[M]- 376.03217 194.9
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.