CID 485039

2-(1-tert-butoxycarbonylamino-3-methyl-butyl)-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C14H22N2O4S
SMILES
CC(C)CC(C1=NC(=CS1)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H22N2O4S/c1-8(2)6-9(16-13(19)20-14(3,4)5)11-15-10(7-21-11)12(17)18/h7-9H,6H2,1-5H3,(H,16,19)(H,17,18)
InChIKey
AQTUMZGXVUFNJK-UHFFFAOYSA-N
Compound name
2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.13004 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13732 175.6
[M+Na]+ 337.11926 179.8
[M-H]- 313.12276 176.4
[M+NH4]+ 332.16386 190.0
[M+K]+ 353.09320 178.6
[M+H-H2O]+ 297.12730 169.2
[M+HCOO]- 359.12824 187.8
[M+CH3COO]- 373.14389 204.5
[M+Na-2H]- 335.10471 172.2
[M]+ 314.12949 179.6
[M]- 314.13059 179.6
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.