CID 1473551

1-(4-hydroxy-1,3-thiazol-2-yl)-3,3-dimethylbutan-2-one

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CC(C)(C)C(=O)CC1=NC(=CS1)O
InChI
InChI=1S/C9H13NO2S/c1-9(2,3)6(11)4-8-10-7(12)5-13-8/h5,12H,4H2,1-3H3
InChIKey
LOVQGTWYUKVXQM-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-1,3-thiazol-2-yl)-3,3-dimethylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

199.0667 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07398 144.5
[M+Na]+ 222.05592 153.0
[M-H]- 198.05942 146.2
[M+NH4]+ 217.10052 164.5
[M+K]+ 238.02986 150.8
[M+H-H2O]+ 182.06396 139.4
[M+HCOO]- 244.06490 159.9
[M+CH3COO]- 258.08055 180.0
[M+Na-2H]- 220.04137 145.4
[M]+ 199.06615 147.4
[M]- 199.06725 147.4
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

patents stripe