CID 512965

Is-2

Structural Information

Molecular Formula
C11H8N2S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=CC=C2
InChI
InChI=1S/C11H8N2S2/c1-14-11-9(7-12)10(15-13-11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
ZPMLIDDJACUALQ-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-phenyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10187
Patents

232.0129 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.02018 155.8
[M+Na]+ 255.00212 169.1
[M-H]- 231.00562 161.8
[M+NH4]+ 250.04672 173.8
[M+K]+ 270.97606 163.5
[M+H-H2O]+ 215.01016 143.2
[M+HCOO]- 277.01110 167.0
[M+CH3COO]- 291.02675 167.5
[M+Na-2H]- 252.98757 155.6
[M]+ 232.01235 154.1
[M]- 232.01345 154.1
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