CID 3003058

1-(1-adamantyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea

Structural Information

Molecular Formula
C15H21N5OS2
SMILES
CC1=C(SN=N1)C(=O)NNC(=S)NC23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C15H21N5OS2/c1-8-12(23-20-17-8)13(21)18-19-14(22)16-15-5-9-2-10(6-15)4-11(3-9)7-15/h9-11H,2-7H2,1H3,(H,18,21)(H2,16,19,22)
InChIKey
VGRMEKRXJGNTFW-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.11874 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.12602 163.8
[M+Na]+ 374.10796 164.8
[M-H]- 350.11146 157.6
[M+NH4]+ 369.15256 182.7
[M+K]+ 390.08190 162.4
[M+H-H2O]+ 334.11600 159.4
[M+HCOO]- 396.11694 162.1
[M+CH3COO]- 410.13259 169.7
[M+Na-2H]- 372.09341 174.6
[M]+ 351.11819 166.6
[M]- 351.11929 166.6
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.