CID 19885502

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

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CC1=C(SC(=N1)C(C)(C)C)C(=O)O
InChI
InChI=1S/C9H13NO2S/c1-5-6(7(11)12)13-8(10-5)9(2,3)4/h1-4H3,(H,11,12)
InChIKey
YHLQWXNPKLIQMJ-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
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 143.6
[M+Na]+ 222.05592 152.9
[M-H]- 198.05942 145.6
[M+NH4]+ 217.10052 163.9
[M+K]+ 238.02986 150.8
[M+H-H2O]+ 182.06396 138.8
[M+HCOO]- 244.06490 158.9
[M+CH3COO]- 258.08055 181.2
[M+Na-2H]- 220.04137 143.9
[M]+ 199.06615 146.9
[M]- 199.06725 146.9
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