CID 11820962

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

Structural Information

Molecular Formula
C16H21Cl2N3S
SMILES
C1CCCC(=N/N=C(/N)\SCC2=C(C=C(C=C2)Cl)Cl)CCC1
InChI
InChI=1S/C16H21Cl2N3S/c17-13-9-8-12(15(18)10-13)11-22-16(19)21-20-14-6-4-2-1-3-5-7-14/h8-10H,1-7,11H2,(H2,19,21)
InChIKey
VSHXVJAMCMLQHO-UHFFFAOYSA-N
Compound name
(2,4-dichlorophenyl)methyl N'-(cyclooctylideneamino)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.0833 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.09058 170.5
[M+Na]+ 380.07252 174.4
[M-H]- 356.07602 173.8
[M+NH4]+ 375.11712 177.3
[M+K]+ 396.04646 172.3
[M+H-H2O]+ 340.08056 166.5
[M+HCOO]- 402.08150 174.6
[M+CH3COO]- 416.09715 237.5
[M+Na-2H]- 378.05797 167.8
[M]+ 357.08275 170.0
[M]- 357.08385 170.0
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

No patent data available for this compound.