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]+ 220.01936 143.7
[M+Na]+ 242.00130 153.9
[M-H]- 218.00480 147.1
[M+NH4]+ 237.04590 164.6
[M+K]+ 257.97524 151.1
[M+H-H2O]+ 202.00934 139.1
[M+HCOO]- 264.01028 156.8
[M+CH3COO]- 278.02593 185.1
[M+Na-2H]- 239.98675 142.7
[M]+ 219.01153 150.1
[M]- 219.01263 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.