CID 13015605

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

Structural Information

Molecular Formula
C8H11NO2S
SMILES
CC(C)(C)C1=C(SC=N1)C(=O)O
InChI
InChI=1S/C8H11NO2S/c1-8(2,3)6-5(7(10)11)12-4-9-6/h4H,1-3H3,(H,10,11)
InChIKey
LSFWCHUMJQJHSR-UHFFFAOYSA-N
Compound name
4-tert-butyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

185.05106 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.058336 140.0
[M+Na]+ 208.040278 149.0
[M-H]- 184.043784 141.8
[M+NH4]+ 203.084883 160.6
[M+K]+ 224.014218 147.0
[M+H-H2O]+ 168.048320 135.1
[M+HCOO]- 230.049261 155.7
[M+CH3COO]- 244.064911 177.0
[M+Na-2H]- 206.025726 141.4
[M]+ 185.05051142 142.5
[M]- 185.05160858 142.5
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