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 154.2
[M+Na]+ 256.99107 167.6
[M-H]- 232.99457 159.6
[M+NH4]+ 252.03567 172.4
[M+K]+ 272.96501 160.8
[M+H-H2O]+ 216.99911 141.4
[M+HCOO]- 279.00005 166.2
[M+CH3COO]- 293.01570 166.2
[M+Na-2H]- 254.97652 155.6
[M]+ 234.00130 153.0
[M]- 234.00240 153.0
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