CID 46784834

4-tert-butyl-2-(chloromethyl)-1,3-thiazole

Structural Information

Molecular Formula
C8H12ClNS
SMILES
CC(C)(C)C1=CSC(=N1)CCl
InChI
InChI=1S/C8H12ClNS/c1-8(2,3)6-5-11-7(4-9)10-6/h5H,4H2,1-3H3
InChIKey
VDDNJXBCUCGCPN-UHFFFAOYSA-N
Compound name
4-tert-butyl-2-(chloromethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.0379 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04518 140.2
[M+Na]+ 212.02712 150.5
[M-H]- 188.03062 143.3
[M+NH4]+ 207.07172 162.5
[M+K]+ 228.00106 146.9
[M+H-H2O]+ 172.03516 135.6
[M+HCOO]- 234.03610 153.1
[M+CH3COO]- 248.05175 179.7
[M+Na-2H]- 210.01257 142.3
[M]+ 189.03735 144.6
[M]- 189.03845 144.6
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

No patent data available for this compound.