CID 54104349

1998579-64-8

Structural Information

Molecular Formula

C₁₄H₁₇NO₄

SMILES

C1CC1C[C@H](C(=O)O)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C14H17NO4/c16-13(17)12(8-10-6-7-10)15-14(18)19-9-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,15,18)(H,16,17)/t12-/m1/s1

InChIKey

NCRLSXDXLQPBEU-GFCCVEGCSA-N

Compound name

(2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 263.11575 Da
Monoisotopic Mass: 2.5
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]+	264.123026	156.0
[M+Na]+	286.104968	161.6
[M-H]-	262.108474	161.6
[M+NH4]+	281.149573	166.4
[M+K]+	302.078908	158.6
[M+H-H2O]+	246.113010	148.9
[M+HCOO]-	308.113951	177.4
[M+CH3COO]-	322.129601	197.7
[M+Na-2H]-	284.090416	158.7
[M]+	263.11520142	158.7
[M]-	263.11629858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe