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]+ 235.009126 154.2
[M+Na]+ 256.991068 167.6
[M-H]- 232.994574 159.6
[M+NH4]+ 252.035673 172.4
[M+K]+ 272.965008 160.8
[M+H-H2O]+ 216.999110 141.4
[M+HCOO]- 279.000051 166.2
[M+CH3COO]- 293.015701 166.2
[M+Na-2H]- 254.976516 155.6
[M]+ 234.00130142 153.0
[M]- 234.00239858 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