CID 9575387

Chembl74407

Structural Information

Molecular Formula
C16H13ClN4S
SMILES
C1=CC(=CC=C1C/C(=N/C(=S)NC2=CC=C(C=C2)C#N)/N)Cl
InChI
InChI=1S/C16H13ClN4S/c17-13-5-1-11(2-6-13)9-15(19)21-16(22)20-14-7-3-12(10-18)4-8-14/h1-8H,9H2,(H3,19,20,21,22)
InChIKey
UEVQIIOYZCDVCM-UHFFFAOYSA-N
Compound name
(1Z)-1-[1-amino-2-(4-chlorophenyl)ethylidene]-3-(4-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.05493 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06221 187.6
[M+Na]+ 351.04415 196.5
[M-H]- 327.04765 193.7
[M+NH4]+ 346.08875 200.7
[M+K]+ 367.01809 188.9
[M+H-H2O]+ 311.05219 173.8
[M+HCOO]- 373.05313 200.0
[M+CH3COO]- 387.06878 222.5
[M+Na-2H]- 349.02960 187.1
[M]+ 328.05438 182.9
[M]- 328.05548 182.9
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

No patent data available for this compound.