CID 11820965

2-benzyl-3-(cyclooctylideneamino)isothiourea

Structural Information

Molecular Formula
C16H23N3S
SMILES
C1CCCC(=N/N=C(/N)\SCC2=CC=CC=C2)CCC1
InChI
InChI=1S/C16H23N3S/c17-16(20-13-14-9-5-4-6-10-14)19-18-15-11-7-2-1-3-8-12-15/h4-6,9-10H,1-3,7-8,11-13H2,(H2,17,19)
InChIKey
UGEHAJHRFHIQLH-UHFFFAOYSA-N
Compound name
benzyl N'-(cyclooctylideneamino)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.16125 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.16853 156.7
[M+Na]+ 312.15047 159.4
[M-H]- 288.15397 160.1
[M+NH4]+ 307.19507 163.9
[M+K]+ 328.12441 158.8
[M+H-H2O]+ 272.15851 151.9
[M+HCOO]- 334.15945 165.2
[M+CH3COO]- 348.17510 233.3
[M+Na-2H]- 310.13592 155.9
[M]+ 289.16070 154.5
[M]- 289.16180 154.5
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.