CID 79078921

Methyl 4-chloro-2-(propan-2-yl)-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula
C8H10ClNO2S
SMILES
CC(C)C1=NC(=C(S1)C(=O)OC)Cl
InChI
InChI=1S/C8H10ClNO2S/c1-4(2)7-10-6(9)5(13-7)8(11)12-3/h4H,1-3H3
InChIKey
TXRCYOWKQPQXFD-UHFFFAOYSA-N
Compound name
methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.01208 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.019356 143.7
[M+Na]+ 242.001298 153.9
[M-H]- 218.004804 147.1
[M+NH4]+ 237.045903 164.6
[M+K]+ 257.975238 151.1
[M+H-H2O]+ 202.009340 139.1
[M+HCOO]- 264.010281 156.8
[M+CH3COO]- 278.025931 185.1
[M+Na-2H]- 239.986746 142.7
[M]+ 219.01153142 150.1
[M]- 219.01262858 150.1
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.