CID 11820963

2-[(2-chlorophenyl)methyl]-3-(cyclooctylideneamino)isothiourea

Structural Information

Molecular Formula
C16H22ClN3S
SMILES
C1CCCC(=N/N=C(/N)\SCC2=CC=CC=C2Cl)CCC1
InChI
InChI=1S/C16H22ClN3S/c17-15-11-7-6-8-13(15)12-21-16(18)20-19-14-9-4-2-1-3-5-10-14/h6-8,11H,1-5,9-10,12H2,(H2,18,20)
InChIKey
IIFBOFAYPZRQIZ-UHFFFAOYSA-N
Compound name
(2-chlorophenyl)methyl N'-(cyclooctylideneamino)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.12228 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12956 164.0
[M+Na]+ 346.11150 167.4
[M-H]- 322.11500 167.5
[M+NH4]+ 341.15610 171.1
[M+K]+ 362.08544 165.9
[M+H-H2O]+ 306.11954 159.6
[M+HCOO]- 368.12048 170.4
[M+CH3COO]- 382.13613 235.3
[M+Na-2H]- 344.09695 162.3
[M]+ 323.12173 162.9
[M]- 323.12283 162.9
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.