CID 140228090

Refchem:892407

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]+ 234.035006 150.4
[M+Na]+ 256.016948 160.1
[M-H]- 232.020454 153.6
[M+NH4]+ 251.061553 170.7
[M+K]+ 271.990888 157.0
[M+H-H2O]+ 216.024990 145.7
[M+HCOO]- 278.025931 162.7
[M+CH3COO]- 292.041581 185.7
[M+Na-2H]- 254.002396 151.4
[M]+ 233.02718142 156.8
[M]- 233.02827858 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.