CID 29933357

324742-96-3

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CCC(=O)OCCC1=C(N=CS1)C
InChI
InChI=1S/C9H13NO2S/c1-3-9(11)12-5-4-8-7(2)10-6-13-8/h6H,3-5H2,1-2H3
InChIKey
KXYXTLJGFPUWOE-UHFFFAOYSA-N
Compound name
2-(4-methyl-1,3-thiazol-5-yl)ethyl propanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

38
Patents

199.0667 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.073976 143.3
[M+Na]+ 222.055918 151.9
[M-H]- 198.059424 146.1
[M+NH4]+ 217.100523 164.0
[M+K]+ 238.029858 150.2
[M+H-H2O]+ 182.063960 137.2
[M+HCOO]- 244.064901 161.7
[M+CH3COO]- 258.080551 182.3
[M+Na-2H]- 220.041366 143.8
[M]+ 199.06615142 148.6
[M]- 199.06724858 148.6
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