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]+ 200.073976 142.8
[M+Na]+ 222.055918 151.8
[M-H]- 198.059424 144.5
[M+NH4]+ 217.100523 163.0
[M+K]+ 238.029858 149.1
[M+H-H2O]+ 182.063960 137.3
[M+HCOO]- 244.064901 159.7
[M+CH3COO]- 258.080551 181.5
[M+Na-2H]- 220.041366 142.3
[M]+ 199.06615142 146.7
[M]- 199.06724858 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