CID 16727893

5-(cyclopropylmethylamino)-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C8H9N3OS
SMILES
C1CC1CNC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C8H9N3OS/c9-3-6-7(12)11-13-8(6)10-4-5-1-2-5/h5,10H,1-2,4H2,(H,11,12)
InChIKey
OOZONIHICOFVNN-UHFFFAOYSA-N
Compound name
5-(cyclopropylmethylamino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.04663 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.05391 137.8
[M+Na]+ 218.03585 154.0
[M-H]- 194.03935 144.5
[M+NH4]+ 213.08045 153.0
[M+K]+ 234.00979 146.4
[M+H-H2O]+ 178.04389 127.6
[M+HCOO]- 240.04483 155.5
[M+CH3COO]- 254.06048 195.4
[M+Na-2H]- 216.02130 141.7
[M]+ 195.04608 137.4
[M]- 195.04718 137.4
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.