CID 2761789

(3r)-3-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid

Structural Information

Molecular Formula
C12H17NO4S
SMILES
CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1=CSC=C1
InChI
InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(6-10(14)15)8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKey
ASXVJQPFJWSOQX-SECBINFHSA-N
Compound name
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

271.08783 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09511 164.5
[M+Na]+ 294.07705 169.1
[M-H]- 270.08055 166.5
[M+NH4]+ 289.12165 181.8
[M+K]+ 310.05099 167.7
[M+H-H2O]+ 254.08509 158.7
[M+HCOO]- 316.08603 179.6
[M+CH3COO]- 330.10168 193.7
[M+Na-2H]- 292.06250 163.5
[M]+ 271.08728 167.5
[M]- 271.08838 167.5
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

No patent data available for this compound.