CID 3056553

73806-02-7

Structural Information

Molecular Formula

C₁₂H₁₉NO₄

SMILES

CCC(C)NC(=O)C1C2CCC(C1C(=O)O)O2

InChI

InChI=1S/C12H19NO4/c1-3-6(2)13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)

InChIKey

OSGGXGJLOQVKIU-UHFFFAOYSA-N

Compound name

3-(butan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 241.13141 Da
Monoisotopic Mass: 0.6
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]+	242.138686	157.9
[M+Na]+	264.120628	162.4
[M-H]-	240.124134	159.6
[M+NH4]+	259.165233	178.1
[M+K]+	280.094568	162.2
[M+H-H2O]+	224.128670	154.0
[M+HCOO]-	286.129611	174.7
[M+CH3COO]-	300.145261	193.8
[M+Na-2H]-	262.106076	157.2
[M]+	241.13086142	157.8
[M]-	241.13195858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe