CID 167728927

1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethan-1-one

Structural Information

Molecular Formula
C6H6ClNOS
SMILES
CC(=O)C1=CSC(=N1)CCl
InChI
InChI=1S/C6H6ClNOS/c1-4(9)5-3-10-6(2-7)8-5/h3H,2H2,1H3
InChIKey
QVLXPDYOGBQZJL-UHFFFAOYSA-N
Compound name
1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.98586 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.99314 132.3
[M+Na]+ 197.97508 142.9
[M-H]- 173.97858 135.5
[M+NH4]+ 193.01968 154.7
[M+K]+ 213.94902 139.6
[M+H-H2O]+ 157.98312 127.6
[M+HCOO]- 219.98406 146.7
[M+CH3COO]- 233.99971 175.9
[M+Na-2H]- 195.96053 133.7
[M]+ 174.98531 136.7
[M]- 174.98641 136.7
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.