CID 129973732

1824087-03-7

Structural Information

Molecular Formula
C6H6ClNO2S
SMILES
COC(=O)C1=CN=C(S1)CCl
InChI
InChI=1S/C6H6ClNO2S/c1-10-6(9)4-3-8-5(2-7)11-4/h3H,2H2,1H3
InChIKey
XQHNXNZBCPGVHD-UHFFFAOYSA-N
Compound name
methyl 2-(chloromethyl)-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.98077 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.988046 135.5
[M+Na]+ 213.969988 146.1
[M-H]- 189.973494 138.8
[M+NH4]+ 209.014593 157.3
[M+K]+ 229.943928 143.3
[M+H-H2O]+ 173.978030 130.8
[M+HCOO]- 235.978971 150.3
[M+CH3COO]- 249.994621 177.1
[M+Na-2H]- 211.955436 137.1
[M]+ 190.98022142 141.4
[M]- 190.98131858 141.4
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.