CID 39870055

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

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CCCCC1=NC(=C(S1)C(=O)O)C
InChI
InChI=1S/C9H13NO2S/c1-3-4-5-7-10-6(2)8(13-7)9(11)12/h3-5H2,1-2H3,(H,11,12)
InChIKey
LJKKXYIDMGLOKA-UHFFFAOYSA-N
Compound name
2-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 142.8
[M+Na]+ 222.05592 151.8
[M-H]- 198.05942 144.5
[M+NH4]+ 217.10052 163.0
[M+K]+ 238.02986 149.1
[M+H-H2O]+ 182.06396 137.3
[M+HCOO]- 244.06490 159.7
[M+CH3COO]- 258.08055 181.5
[M+Na-2H]- 220.04137 142.3
[M]+ 199.06615 146.7
[M]- 199.06725 146.7
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