CID 3007733

1-adamantylcarbamothioylurea

Structural Information

Molecular Formula
C12H19N3OS
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=S)NC(=O)N
InChI
InChI=1S/C12H19N3OS/c13-10(16)14-11(17)15-12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H4,13,14,15,16,17)
InChIKey
YZABCMDWPQUZIR-UHFFFAOYSA-N
Compound name
1-adamantylcarbamothioylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

253.12488 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.13216 151.1
[M+Na]+ 276.11410 151.0
[M-H]- 252.11760 144.4
[M+NH4]+ 271.15870 174.0
[M+K]+ 292.08804 148.9
[M+H-H2O]+ 236.12214 146.7
[M+HCOO]- 298.12308 154.2
[M+CH3COO]- 312.13873 158.1
[M+Na-2H]- 274.09955 161.3
[M]+ 253.12433 149.7
[M]- 253.12543 149.7
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