CID 46784136

2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole

Structural Information

Molecular Formula
C11H10ClNS
SMILES
CC1=CC=C(C=C1)C2=CSC(=N2)CCl
InChI
InChI=1S/C11H10ClNS/c1-8-2-4-9(5-3-8)10-7-14-11(6-12)13-10/h2-5,7H,6H2,1H3
InChIKey
OCCQMMOOYUNWAB-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-4-(4-methylphenyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

223.02225 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.029526 145.5
[M+Na]+ 246.011468 156.7
[M-H]- 222.014974 151.9
[M+NH4]+ 241.056073 166.3
[M+K]+ 261.985408 151.2
[M+H-H2O]+ 206.019510 139.6
[M+HCOO]- 268.020451 160.7
[M+CH3COO]- 282.036101 159.5
[M+Na-2H]- 243.996916 147.2
[M]+ 223.02170142 149.9
[M]- 223.02279858 149.9
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