CID 137928071

2253632-65-2

Structural Information

Molecular Formula
C14H20N2O4S
SMILES
CC(C)(C)OC(=O)N1CCC(C1)CC2=NC(=CS2)C(=O)O
InChI
InChI=1S/C14H20N2O4S/c1-14(2,3)20-13(19)16-5-4-9(7-16)6-11-15-10(8-21-11)12(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKey
XAEMQFOAZTZYTB-UHFFFAOYSA-N
Compound name
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.11438 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12166 175.1
[M+Na]+ 335.10360 181.3
[M-H]- 311.10710 178.4
[M+NH4]+ 330.14820 190.7
[M+K]+ 351.07754 179.6
[M+H-H2O]+ 295.11164 169.1
[M+HCOO]- 357.11258 186.9
[M+CH3COO]- 371.12823 198.3
[M+Na-2H]- 333.08905 170.9
[M]+ 312.11383 177.9
[M]- 312.11493 177.9
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

No patent data available for this compound.