CID 5354097

Acetophenone, 4'-chloro-, thiosemicarbazone

Structural Information

Molecular Formula
C9H10ClN3S
SMILES
C/C(=N/NC(=S)N)/C1=CC=C(C=C1)Cl
InChI
InChI=1S/C9H10ClN3S/c1-6(12-13-9(11)14)7-2-4-8(10)5-3-7/h2-5H,1H3,(H3,11,13,14)/b12-6-
InChIKey
SIGLNNLOFZKOCC-SDQBBNPISA-N
Compound name
[(Z)-1-(4-chlorophenyl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

227.0284 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.035676 148.4
[M+Na]+ 250.017618 155.4
[M-H]- 226.021124 153.0
[M+NH4]+ 245.062223 167.4
[M+K]+ 265.991558 150.6
[M+H-H2O]+ 210.025660 142.6
[M+HCOO]- 272.026601 165.0
[M+CH3COO]- 286.042251 195.3
[M+Na-2H]- 248.003066 150.3
[M]+ 227.02785142 148.5
[M]- 227.02894858 148.5
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