CID 3007728

Phenyl n-(1-adamantylcarbamothioyl)carbamate

Structural Information

Molecular Formula
C18H22N2O2S
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=S)NC(=O)OC4=CC=CC=C4
InChI
InChI=1S/C18H22N2O2S/c21-17(22-15-4-2-1-3-5-15)19-16(23)20-18-9-12-6-13(10-18)8-14(7-12)11-18/h1-5,12-14H,6-11H2,(H2,19,20,21,23)
InChIKey
WBXNJYFKHKHSQN-UHFFFAOYSA-N
Compound name
phenyl N-(1-adamantylcarbamothioyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.1402 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14748 167.7
[M+Na]+ 353.12942 166.9
[M-H]- 329.13292 164.3
[M+NH4]+ 348.17402 187.8
[M+K]+ 369.10336 164.0
[M+H-H2O]+ 313.13746 161.0
[M+HCOO]- 375.13840 170.5
[M+CH3COO]- 389.15405 173.9
[M+Na-2H]- 351.11487 178.2
[M]+ 330.13965 168.7
[M]- 330.14075 168.7
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.