CID 512961

3-methoxy-5-phenylisothiazole-4-carbonitrile

Structural Information

Molecular Formula
C11H8N2OS
SMILES
COC1=NSC(=C1C#N)C2=CC=CC=C2
InChI
InChI=1S/C11H8N2OS/c1-14-11-9(7-12)10(15-13-11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
CPBWIWXFEUMBTJ-UHFFFAOYSA-N
Compound name
3-methoxy-5-phenyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

216.03574 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04302 150.0
[M+Na]+ 239.02496 162.5
[M-H]- 215.02846 155.6
[M+NH4]+ 234.06956 168.0
[M+K]+ 254.99890 158.0
[M+H-H2O]+ 199.03300 136.6
[M+HCOO]- 261.03394 166.5
[M+CH3COO]- 275.04959 162.3
[M+Na-2H]- 237.01041 152.0
[M]+ 216.03519 148.4
[M]- 216.03629 148.4
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

patents stripe