CID 59496772

668484-45-5

Structural Information

Molecular Formula
C13H19N3O4S
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C13H19N3O4S/c1-13(2,3)20-12(19)16-6-4-15(5-7-16)11-14-9(8-21-11)10(17)18/h8H,4-7H2,1-3H3,(H,17,18)
InChIKey
FMSFMUBALWPCQM-UHFFFAOYSA-N
Compound name
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

313.10962 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11690 172.9
[M+Na]+ 336.09884 178.6
[M-H]- 312.10234 174.3
[M+NH4]+ 331.14344 185.0
[M+K]+ 352.07278 176.5
[M+H-H2O]+ 296.10688 165.6
[M+HCOO]- 358.10782 181.4
[M+CH3COO]- 372.12347 198.4
[M+Na-2H]- 334.08429 170.5
[M]+ 313.10907 173.5
[M]- 313.11017 173.5
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