CID 51060082

4-chlorobenzaldehyde n-(1-adamantyl)thiosemicarbazone

Structural Information

Molecular Formula
C18H22ClN3S
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=S)N/N=C/C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H22ClN3S/c19-16-3-1-12(2-4-16)11-20-22-17(23)21-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,11,13-15H,5-10H2,(H2,21,22,23)/b20-11+
InChIKey
WLJAQQJPBISGLI-RGVLZGJSSA-N
Compound name
1-(1-adamantyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.12228 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12956 170.9
[M+Na]+ 370.11150 172.1
[M-H]- 346.11500 169.0
[M+NH4]+ 365.15610 192.0
[M+K]+ 386.08544 167.1
[M+H-H2O]+ 330.11954 164.9
[M+HCOO]- 392.12048 172.7
[M+CH3COO]- 406.13613 177.6
[M+Na-2H]- 368.09695 181.7
[M]+ 347.12173 173.3
[M]- 347.12283 173.3
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.