CID 140228090

Tert-butyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate

Structural Information

Molecular Formula
C9H12ClNO2S
SMILES
CC(C)(C)OC(=O)C1=CSC(=N1)CCl
InChI
InChI=1S/C9H12ClNO2S/c1-9(2,3)13-8(12)6-5-14-7(4-10)11-6/h5H,4H2,1-3H3
InChIKey
WRQMYAZECYPJBL-UHFFFAOYSA-N
Compound name
tert-butyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.02773 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.03501 150.4
[M+Na]+ 256.01695 160.1
[M-H]- 232.02045 153.6
[M+NH4]+ 251.06155 170.7
[M+K]+ 271.99089 157.0
[M+H-H2O]+ 216.02499 145.7
[M+HCOO]- 278.02593 162.7
[M+CH3COO]- 292.04158 185.7
[M+Na-2H]- 254.00240 151.4
[M]+ 233.02718 156.8
[M]- 233.02828 156.8
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.