CID 16727839

1-(2-adamantyl)-3-benzamido-thiourea

Structural Information

Molecular Formula
C18H23N3OS
SMILES
C1C2CC3CC1CC(C2)C3NC(=S)NNC(=O)C4=CC=CC=C4
InChI
InChI=1S/C18H23N3OS/c22-17(13-4-2-1-3-5-13)20-21-18(23)19-16-14-7-11-6-12(9-14)10-15(16)8-11/h1-5,11-12,14-16H,6-10H2,(H,20,22)(H2,19,21,23)
InChIKey
OCJCXZGDIOQERU-UHFFFAOYSA-N
Compound name
1-(2-adamantyl)-3-benzamidothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.1562 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.16348 164.3
[M+Na]+ 352.14542 162.5
[M-H]- 328.14892 160.8
[M+NH4]+ 347.19002 182.4
[M+K]+ 368.11936 159.4
[M+H-H2O]+ 312.15346 158.1
[M+HCOO]- 374.15440 168.0
[M+CH3COO]- 388.17005 170.2
[M+Na-2H]- 350.13087 174.0
[M]+ 329.15565 163.4
[M]- 329.15675 163.4
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.