CID 29923316

905807-80-9

Structural Information

Molecular Formula
C14H21N3O4S
SMILES
CC1=C(SC(=N1)N2CCN(CC2)C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C14H21N3O4S/c1-9-10(11(18)19)22-12(15-9)16-5-7-17(8-6-16)13(20)21-14(2,3)4/h5-8H2,1-4H3,(H,18,19)
InChIKey
BBEUKHKNAAXEKY-UHFFFAOYSA-N
Compound name
4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.12527 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13255 176.9
[M+Na]+ 350.11449 183.0
[M-H]- 326.11799 178.5
[M+NH4]+ 345.15909 188.8
[M+K]+ 366.08843 180.7
[M+H-H2O]+ 310.12253 169.8
[M+HCOO]- 372.12347 185.1
[M+CH3COO]- 386.13912 202.7
[M+Na-2H]- 348.09994 173.5
[M]+ 327.12472 178.3
[M]- 327.12582 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

No patent data available for this compound.