CID 3140381

3-(adamantane-1-carbonyl)-1,1-diethyl-thiourea

Structural Information

Molecular Formula
C16H26N2OS
SMILES
CCN(CC)C(=S)NC(=O)C12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C16H26N2OS/c1-3-18(4-2)15(20)17-14(19)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,3-10H2,1-2H3,(H,17,19,20)
InChIKey
VCYBYFJHFVDRMU-UHFFFAOYSA-N
Compound name
N-(diethylcarbamothioyl)adamantane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

294.17657 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.18385 168.7
[M+Na]+ 317.16579 167.2
[M-H]- 293.16929 163.1
[M+NH4]+ 312.21039 191.0
[M+K]+ 333.13973 165.7
[M+H-H2O]+ 277.17383 163.2
[M+HCOO]- 339.17477 170.3
[M+CH3COO]- 353.19042 174.8
[M+Na-2H]- 315.15124 175.9
[M]+ 294.17602 170.7
[M]- 294.17712 170.7
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

patents stripe