CID 54595973

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

Structural Information

Molecular Formula
C10H13NO2S
SMILES
CC1=C(SC(=N1)C2CCCC2)C(=O)O
InChI
InChI=1S/C10H13NO2S/c1-6-8(10(12)13)14-9(11-6)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,12,13)
InChIKey
WZSPRJATXFKXHP-UHFFFAOYSA-N
Compound name
2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

211.0667 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07398 147.6
[M+Na]+ 234.05592 155.6
[M-H]- 210.05942 152.4
[M+NH4]+ 229.10052 168.7
[M+K]+ 250.02986 153.2
[M+H-H2O]+ 194.06396 142.2
[M+HCOO]- 256.06490 163.8
[M+CH3COO]- 270.08055 181.1
[M+Na-2H]- 232.04137 144.7
[M]+ 211.06615 147.7
[M]- 211.06725 147.7
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