CID 19364757

2-(boc-amino)-5-hexynoic acid

Structural Information

Molecular Formula

C₁₁H₁₇NO₄

SMILES

CC(C)(C)OC(=O)NC(CCC#C)C(=O)O

InChI

InChI=1S/C11H17NO4/c1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h1,8H,6-7H2,2-4H3,(H,12,15)(H,13,14)

InChIKey

DPHIBCOGEUVKGB-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 227.11575 Da
Monoisotopic Mass: 1.5
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]+	228.123026	155.2
[M+Na]+	250.104968	161.7
[M-H]-	226.108474	153.3
[M+NH4]+	245.149573	170.3
[M+K]+	266.078908	161.3
[M+H-H2O]+	210.113010	144.3
[M+HCOO]-	272.113951	168.6
[M+CH3COO]-	286.129601	197.2
[M+Na-2H]-	248.090416	155.8
[M]+	227.11520142	151.1
[M]-	227.11629858	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe