CID 16727888

5-(2-adamantylamino)-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C14H17N3OS
SMILES
C1C2CC3CC1CC(C2)C3NC4=C(C(=O)NS4)C#N
InChI
InChI=1S/C14H17N3OS/c15-6-11-13(18)17-19-14(11)16-12-9-2-7-1-8(4-9)5-10(12)3-7/h7-10,12,16H,1-5H2,(H,17,18)
InChIKey
VLQFPZJJKGRIRU-UHFFFAOYSA-N
Compound name
5-(2-adamantylamino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.10922 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.11650 162.0
[M+Na]+ 298.09844 170.0
[M-H]- 274.10194 159.2
[M+NH4]+ 293.14304 182.0
[M+K]+ 314.07238 160.2
[M+H-H2O]+ 258.10648 152.2
[M+HCOO]- 320.10742 164.0
[M+CH3COO]- 334.12307 169.4
[M+Na-2H]- 296.08389 168.4
[M]+ 275.10867 159.3
[M]- 275.10977 159.3
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.