CID 16727844

1-(2-adamantyl)-3-(thiophene-2-carbonylamino)thiourea

Structural Information

Molecular Formula
C16H21N3OS2
SMILES
C1C2CC3CC1CC(C2)C3NC(=S)NNC(=O)C4=CC=CS4
InChI
InChI=1S/C16H21N3OS2/c20-15(13-2-1-3-22-13)18-19-16(21)17-14-11-5-9-4-10(7-11)8-12(14)6-9/h1-3,9-12,14H,4-8H2,(H,18,20)(H2,17,19,21)
InChIKey
TXLDMOZSNMAAIW-UHFFFAOYSA-N
Compound name
1-(2-adamantyl)-3-(thiophene-2-carbonylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.1126 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11988 162.0
[M+Na]+ 358.10182 161.5
[M-H]- 334.10532 158.2
[M+NH4]+ 353.14642 182.1
[M+K]+ 374.07576 158.7
[M+H-H2O]+ 318.10986 158.7
[M+HCOO]- 380.11080 162.2
[M+CH3COO]- 394.12645 168.4
[M+Na-2H]- 356.08727 170.8
[M]+ 335.11205 163.7
[M]- 335.11315 163.7
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

No patent data available for this compound.