CID 5271975

3-(dimethylamino)-5-phenyl-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C12H11N3S
SMILES
CN(C)C1=NSC(=C1C#N)C2=CC=CC=C2
InChI
InChI=1S/C12H11N3S/c1-15(2)12-10(8-13)11(16-14-12)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey
FXCODCXBGMIVBD-UHFFFAOYSA-N
Compound name
3-(dimethylamino)-5-phenyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

229.06737 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.07465 156.0
[M+Na]+ 252.05659 167.2
[M-H]- 228.06009 162.4
[M+NH4]+ 247.10119 173.6
[M+K]+ 268.03053 163.2
[M+H-H2O]+ 212.06463 141.7
[M+HCOO]- 274.06557 173.0
[M+CH3COO]- 288.08122 167.7
[M+Na-2H]- 250.04204 157.2
[M]+ 229.06682 153.7
[M]- 229.06792 153.7
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

No patent data available for this compound.