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]+ 224.02953 145.5
[M+Na]+ 246.01147 156.7
[M-H]- 222.01497 151.9
[M+NH4]+ 241.05607 166.3
[M+K]+ 261.98541 151.2
[M+H-H2O]+ 206.01951 139.6
[M+HCOO]- 268.02045 160.7
[M+CH3COO]- 282.03610 159.5
[M+Na-2H]- 243.99692 147.2
[M]+ 223.02170 149.9
[M]- 223.02280 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