CID 9575384

Chembl69788

Structural Information

Molecular Formula
C16H14N4S
SMILES
C1=CC=C(C=C1)C/C(=N/C(=S)NC2=CC=C(C=C2)C#N)/N
InChI
InChI=1S/C16H14N4S/c17-11-13-6-8-14(9-7-13)19-16(21)20-15(18)10-12-4-2-1-3-5-12/h1-9H,10H2,(H3,18,19,20,21)
InChIKey
OBJMOXDAVBLVOT-UHFFFAOYSA-N
Compound name
(1Z)-1-(1-amino-2-phenylethylidene)-3-(4-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.0939 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10118 180.4
[M+Na]+ 317.08312 187.8
[M-H]- 293.08662 186.2
[M+NH4]+ 312.12772 193.6
[M+K]+ 333.05706 181.7
[M+H-H2O]+ 277.09116 165.4
[M+HCOO]- 339.09210 196.8
[M+CH3COO]- 353.10775 218.2
[M+Na-2H]- 315.06857 181.0
[M]+ 294.09335 173.3
[M]- 294.09445 173.3
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.