CID 2734484

3-(thien-2-yl)-l-alanine, n-boc protected

Structural Information

Molecular Formula
C12H17NO4S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CS1)C(=O)O
InChI
InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKey
OJLISTAWQHSIHL-VIFPVBQESA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

213
Patents

271.08783 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.095106 164.5
[M+Na]+ 294.077048 169.1
[M-H]- 270.080554 166.5
[M+NH4]+ 289.121653 181.8
[M+K]+ 310.050988 167.7
[M+H-H2O]+ 254.085090 158.7
[M+HCOO]- 316.086031 179.6
[M+CH3COO]- 330.101681 193.7
[M+Na-2H]- 292.062496 163.5
[M]+ 271.08728142 167.5
[M]- 271.08837858 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

literature stripe

Patent stripe

patents stripe