CID 2795533

2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-4-methyl-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C15H22N2O4S
SMILES
CC1=C(SC(=N1)C2CCN(CC2)C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C15H22N2O4S/c1-9-11(13(18)19)22-12(16-9)10-5-7-17(8-6-10)14(20)21-15(2,3)4/h10H,5-8H2,1-4H3,(H,18,19)
InChIKey
XDKKXEMKXSGKOR-UHFFFAOYSA-N
Compound name
4-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

326.13004 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13732 177.0
[M+Na]+ 349.11926 182.6
[M-H]- 325.12276 179.7
[M+NH4]+ 344.16386 190.3
[M+K]+ 365.09320 180.2
[M+H-H2O]+ 309.12730 170.5
[M+HCOO]- 371.12824 186.1
[M+CH3COO]- 385.14389 202.8
[M+Na-2H]- 347.10471 173.2
[M]+ 326.12949 178.3
[M]- 326.13059 178.3
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