CID 15093930

137267-29-9

Structural Information

Molecular Formula
C8H11NO2S
SMILES
CC1=C(SC(=N1)C(C)C)C(=O)O
InChI
InChI=1S/C8H11NO2S/c1-4(2)7-9-5(3)6(12-7)8(10)11/h4H,1-3H3,(H,10,11)
InChIKey
MLCHZLUFNGBRSL-UHFFFAOYSA-N
Compound name
4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

185.05106 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.058336 138.4
[M+Na]+ 208.040278 147.5
[M-H]- 184.043784 140.4
[M+NH4]+ 203.084883 159.1
[M+K]+ 224.014218 145.6
[M+H-H2O]+ 168.048320 133.2
[M+HCOO]- 230.049261 154.5
[M+CH3COO]- 244.064911 179.4
[M+Na-2H]- 206.025726 137.3
[M]+ 185.05051142 141.3
[M]- 185.05160858 141.3
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