CID 16727877

5-(2-methoxy-5-methyl-anilino)-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C12H11N3O2S
SMILES
CC1=CC(=C(C=C1)OC)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C12H11N3O2S/c1-7-3-4-10(17-2)9(5-7)14-12-8(6-13)11(16)15-18-12/h3-5,14H,1-2H3,(H,15,16)
InChIKey
HRJGSOYIZHEDLT-UHFFFAOYSA-N
Compound name
5-(2-methoxy-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.0572 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06448 162.7
[M+Na]+ 284.04642 174.6
[M-H]- 260.04992 167.1
[M+NH4]+ 279.09102 178.2
[M+K]+ 300.02036 169.4
[M+H-H2O]+ 244.05446 149.2
[M+HCOO]- 306.05540 178.4
[M+CH3COO]- 320.07105 204.8
[M+Na-2H]- 282.03187 163.0
[M]+ 261.05665 160.1
[M]- 261.05775 160.1
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.