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]+ 212.073976 147.6
[M+Na]+ 234.055918 155.6
[M-H]- 210.059424 152.4
[M+NH4]+ 229.100523 168.7
[M+K]+ 250.029858 153.2
[M+H-H2O]+ 194.063960 142.2
[M+HCOO]- 256.064901 163.8
[M+CH3COO]- 270.080551 181.1
[M+Na-2H]- 232.041366 144.7
[M]+ 211.06615142 147.7
[M]- 211.06724858 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