CID 45054159

2-methyl-3-phenylacrylaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C17H16ClN3S
SMILES
C/C(=C/C1=CC=CC=C1)/C=N/NC(=S)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C17H16ClN3S/c1-13(10-14-6-3-2-4-7-14)12-19-21-17(22)20-16-9-5-8-15(18)11-16/h2-12H,1H3,(H2,20,21,22)/b13-10-,19-12+
InChIKey
JZKFYADBWBICLS-TZLNKHHCSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.07535 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08263 177.0
[M+Na]+ 352.06457 182.6
[M-H]- 328.06807 184.3
[M+NH4]+ 347.10917 191.8
[M+K]+ 368.03851 175.1
[M+H-H2O]+ 312.07261 169.2
[M+HCOO]- 374.07355 193.5
[M+CH3COO]- 388.08920 213.3
[M+Na-2H]- 350.05002 178.9
[M]+ 329.07480 178.0
[M]- 329.07590 178.0
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.