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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	328.132546	176.9
[M+Na]+	350.114488	183.0
[M-H]-	326.117994	178.5
[M+NH4]+	345.159093	188.8
[M+K]+	366.088428	180.7
[M+H-H2O]+	310.122530	169.8
[M+HCOO]-	372.123471	185.1
[M+CH3COO]-	386.139121	202.7
[M+Na-2H]-	348.099936	173.5
[M]+	327.12472142	178.3
[M]-	327.12581858	178.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.