CID 6536762

3-(cyclopentylideneamino)-2-[(2,4-dichlorophenyl)methyl]isothiourea

Structural Information

Molecular Formula
C13H15Cl2N3S
SMILES
C1CCC(=N/N=C(/N)\SCC2=C(C=C(C=C2)Cl)Cl)C1
InChI
InChI=1S/C13H15Cl2N3S/c14-10-6-5-9(12(15)7-10)8-19-13(16)18-17-11-3-1-2-4-11/h5-7H,1-4,8H2,(H2,16,18)
InChIKey
AVLOHNVQTBQRQM-UHFFFAOYSA-N
Compound name
(2,4-dichlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.03638 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.04366 174.8
[M+Na]+ 338.02560 181.7
[M-H]- 314.02910 182.7
[M+NH4]+ 333.07020 193.2
[M+K]+ 353.99954 175.2
[M+H-H2O]+ 298.03364 168.6
[M+HCOO]- 360.03458 187.1
[M+CH3COO]- 374.05023 209.8
[M+Na-2H]- 336.01105 173.1
[M]+ 315.03583 176.1
[M]- 315.03693 176.1
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.