CID 20560352

13679-83-9

Structural Information

Molecular Formula
C7H9NOS
SMILES
CCC(=O)C1=NC(=CS1)C
InChI
InChI=1S/C7H9NOS/c1-3-6(9)7-8-5(2)4-10-7/h4H,3H2,1-2H3
InChIKey
UKIXHMCTJKJFEA-UHFFFAOYSA-N
Compound name
1-(4-methyl-1,3-thiazol-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

22
Patents

155.04048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.047756 130.5
[M+Na]+ 178.029698 140.2
[M-H]- 154.033204 133.7
[M+NH4]+ 173.074303 153.0
[M+K]+ 194.003638 138.5
[M+H-H2O]+ 138.037740 125.0
[M+HCOO]- 200.038681 149.4
[M+CH3COO]- 214.054331 175.0
[M+Na-2H]- 176.015146 132.0
[M]+ 155.03993142 133.8
[M]- 155.04102858 133.8
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