CID 6536760

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

Structural Information

Molecular Formula
C15H19Cl2N3S
SMILES
C1CCCC(=N/N=C(/N)\SCC2=C(C=C(C=C2)Cl)Cl)CC1
InChI
InChI=1S/C15H19Cl2N3S/c16-12-8-7-11(14(17)9-12)10-21-15(18)20-19-13-5-3-1-2-4-6-13/h7-9H,1-6,10H2,(H2,18,20)
InChIKey
UAXIJOJONJSPLH-UHFFFAOYSA-N
Compound name
(2,4-dichlorophenyl)methyl N'-(cycloheptylideneamino)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.0677 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.07498 180.5
[M+Na]+ 366.05692 184.8
[M-H]- 342.06042 187.9
[M+NH4]+ 361.10152 194.9
[M+K]+ 382.03086 183.9
[M+H-H2O]+ 326.06496 172.8
[M+HCOO]- 388.06590 189.9
[M+CH3COO]- 402.08155 215.9
[M+Na-2H]- 364.04237 179.1
[M]+ 343.06715 176.9
[M]- 343.06825 176.9
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

No patent data available for this compound.