CID 19885551

4-tert-butyl-2-methyl-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CC1=NC(=C(S1)C(=O)O)C(C)(C)C
InChI
InChI=1S/C9H13NO2S/c1-5-10-7(9(2,3)4)6(13-5)8(11)12/h1-4H3,(H,11,12)
InChIKey
VQSOFWQCQJAHFW-UHFFFAOYSA-N
Compound name
4-tert-butyl-2-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

199.0667 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07398 146.1
[M+Na]+ 222.05592 155.8
[M+NH4]+ 217.10052 153.4
[M+K]+ 238.02986 151.8
[M-H]- 198.05942 145.4
[M+Na-2H]- 220.04137 148.9
[M]+ 199.06615 147.6
[M]- 199.06725 147.6
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