CID 2758077

4-(3,4-dichlorobenzyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C8H9Cl2N3S
SMILES
C1=CC(=C(C=C1CNC(=S)NN)Cl)Cl
InChI
InChI=1S/C8H9Cl2N3S/c9-6-2-1-5(3-7(6)10)4-12-8(14)13-11/h1-3H,4,11H2,(H2,12,13,14)
InChIKey
MVZAMZJSSMCETJ-UHFFFAOYSA-N
Compound name
1-amino-3-[(3,4-dichlorophenyl)methyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.98943 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.99671 150.5
[M+Na]+ 271.97865 158.6
[M-H]- 247.98215 153.4
[M+NH4]+ 267.02325 168.6
[M+K]+ 287.95259 151.9
[M+H-H2O]+ 231.98669 146.3
[M+HCOO]- 293.98763 161.7
[M+CH3COO]- 308.00328 195.5
[M+Na-2H]- 269.96410 152.1
[M]+ 248.98888 151.0
[M]- 248.98998 151.0
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.