CID 4737345

120155-43-3

Structural Information

Molecular Formula
C7H9NO2S
SMILES
CCOC(=O)CC1=CSC=N1
InChI
InChI=1S/C7H9NO2S/c1-2-10-7(9)3-6-4-11-5-8-6/h4-5H,2-3H2,1H3
InChIKey
UMCBKPOYFXBWBZ-UHFFFAOYSA-N
Compound name
ethyl 2-(1,3-thiazol-4-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
Patents

171.0354 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.042676 134.9
[M+Na]+ 194.024618 143.6
[M-H]- 170.028124 137.7
[M+NH4]+ 189.069223 156.4
[M+K]+ 209.998558 142.5
[M+H-H2O]+ 154.032660 129.0
[M+HCOO]- 216.033601 154.1
[M+CH3COO]- 230.049251 175.2
[M+Na-2H]- 192.010066 137.1
[M]+ 171.03485142 139.1
[M]- 171.03594858 139.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe