CID 68104954

4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzonitrile

Structural Information

Molecular Formula
C11H7ClN2S
SMILES
C1=CC(=CC=C1C#N)C2=NC(=CS2)CCl
InChI
InChI=1S/C11H7ClN2S/c12-5-10-7-15-11(14-10)9-3-1-8(6-13)2-4-9/h1-4,7H,5H2
InChIKey
QMKUJZMPBXIFME-UHFFFAOYSA-N
Compound name
4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

234.00185 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.00913 144.3
[M+Na]+ 256.99107 158.6
[M+NH4]+ 252.03567 150.8
[M+K]+ 272.96501 147.3
[M-H]- 232.99457 141.3
[M+Na-2H]- 254.97652 150.3
[M]+ 234.00130 145.5
[M]- 234.00240 145.5
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

patents stripe