CID 57362708

Methyl 2-benzyl-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula
C12H11NO2S
SMILES
COC(=O)C1=CN=C(S1)CC2=CC=CC=C2
InChI
InChI=1S/C12H11NO2S/c1-15-12(14)10-8-13-11(16-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKey
OUGMYGHEKUAAKG-UHFFFAOYSA-N
Compound name
methyl 2-benzyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.05106 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05834 150.5
[M+Na]+ 256.04028 159.5
[M-H]- 232.04378 156.7
[M+NH4]+ 251.08488 169.6
[M+K]+ 272.01422 156.4
[M+H-H2O]+ 216.04832 143.6
[M+HCOO]- 278.04926 169.8
[M+CH3COO]- 292.06491 186.8
[M+Na-2H]- 254.02573 152.1
[M]+ 233.05051 154.5
[M]- 233.05161 154.5
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.