CID 24729768

1-{[(tert-butoxy)carbonyl]amino}-4-oxocyclohexane-1-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₉NO₅

SMILES

CC(C)(C)OC(=O)NC1(CCC(=O)CC1)C(=O)O

InChI

InChI=1S/C12H19NO5/c1-11(2,3)18-10(17)13-12(9(15)16)6-4-8(14)5-7-12/h4-7H2,1-3H3,(H,13,17)(H,15,16)

InChIKey

LFRYGIDGYXKHNS-UHFFFAOYSA-N

Compound name

1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 257.1263 Da
Monoisotopic Mass: 0.5
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]+	258.133576	156.3
[M+Na]+	280.115518	160.6
[M-H]-	256.119024	157.8
[M+NH4]+	275.160123	174.0
[M+K]+	296.089458	160.6
[M+H-H2O]+	240.123560	152.0
[M+HCOO]-	302.124501	173.2
[M+CH3COO]-	316.140151	192.6
[M+Na-2H]-	278.100966	159.5
[M]+	257.12575142	154.4
[M]-	257.12684858	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe