CID 704539

41381-89-9

Structural Information

Molecular Formula
C11H8N2S
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)CC#N
InChI
InChI=1S/C11H8N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6H2
InChIKey
SOFCSIBVJROWGI-UHFFFAOYSA-N
Compound name
2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

70
Patents

200.04082 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.04810 147.3
[M+Na]+ 223.03004 159.3
[M-H]- 199.03354 152.5
[M+NH4]+ 218.07464 165.7
[M+K]+ 239.00398 154.1
[M+H-H2O]+ 183.03808 133.8
[M+HCOO]- 245.03902 163.6
[M+CH3COO]- 259.05467 159.4
[M+Na-2H]- 221.01549 149.8
[M]+ 200.04027 144.1
[M]- 200.04137 144.1
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