CID 16727897

5-(cyclohexylamino)-3-oxo-2,3-dihydroisothiazole-4-carbonitrile

Structural Information

Molecular Formula
C10H13N3OS
SMILES
C1CCC(CC1)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C10H13N3OS/c11-6-8-9(14)13-15-10(8)12-7-4-2-1-3-5-7/h7,12H,1-5H2,(H,13,14)
InChIKey
SSRGOQVGNMJHDH-UHFFFAOYSA-N
Compound name
5-(cyclohexylamino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.07793 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.08521 152.5
[M+Na]+ 246.06715 161.5
[M-H]- 222.07065 155.9
[M+NH4]+ 241.11175 168.9
[M+K]+ 262.04109 156.4
[M+H-H2O]+ 206.07519 139.3
[M+HCOO]- 268.07613 165.0
[M+CH3COO]- 282.09178 162.5
[M+Na-2H]- 244.05260 152.8
[M]+ 223.07738 144.0
[M]- 223.07848 144.0
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.