CID 485044

1824349-18-9

Structural Information

Molecular Formula
C13H18N2O4S
SMILES
CC(C)(C)OC(=O)N1CCCC1C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C13H18N2O4S/c1-13(2,3)19-12(18)15-6-4-5-9(15)10-14-8(7-20-10)11(16)17/h7,9H,4-6H2,1-3H3,(H,16,17)
InChIKey
DPLVJSMBNOUIIM-UHFFFAOYSA-N
Compound name
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

56
Patents

298.09872 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10600 170.8
[M+Na]+ 321.08794 177.4
[M-H]- 297.09144 174.3
[M+NH4]+ 316.13254 186.9
[M+K]+ 337.06188 175.9
[M+H-H2O]+ 281.09598 165.0
[M+HCOO]- 343.09692 182.9
[M+CH3COO]- 357.11257 195.4
[M+Na-2H]- 319.07339 167.0
[M]+ 298.09817 173.2
[M]- 298.09927 173.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe