CID 3034612

23749-87-3

Structural Information

Molecular Formula
C15H12Cl4N2S
SMILES
C1=CC(=C(C=C1CNC(=S)NCC2=CC(=C(C=C2)Cl)Cl)Cl)Cl
InChI
InChI=1S/C15H12Cl4N2S/c16-11-3-1-9(5-13(11)18)7-20-15(22)21-8-10-2-4-12(17)14(19)6-10/h1-6H,7-8H2,(H2,20,21,22)
InChIKey
QSXLKFCJGCHVKC-UHFFFAOYSA-N
Compound name
1,3-bis[(3,4-dichlorophenyl)methyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.94754 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.95482 181.8
[M+Na]+ 414.93676 190.2
[M-H]- 390.94026 185.4
[M+NH4]+ 409.98136 194.9
[M+K]+ 430.91070 181.9
[M+H-H2O]+ 374.94480 177.9
[M+HCOO]- 436.94574 181.3
[M+CH3COO]- 450.96139 190.2
[M+Na-2H]- 412.92221 179.9
[M]+ 391.94699 184.9
[M]- 391.94809 184.9
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

patents stripe