CID 2576

Carisoprodol

Structural Information

Molecular Formula

C₁₂H₂₄N₂O₄

SMILES

CCCC(C)(COC(=O)N)COC(=O)NC(C)C

InChI

InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)

InChIKey

OFZCIYFFPZCNJE-UHFFFAOYSA-N

Compound name

[2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 512
References: 41259
Patents: 260.1736 Da
Monoisotopic Mass: 1.9
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]+	261.180876	164.0
[M+Na]+	283.162818	167.3
[M-H]-	259.166324	163.1
[M+NH4]+	278.207423	179.9
[M+K]+	299.136758	167.9
[M+H-H2O]+	243.170860	157.9
[M+HCOO]-	305.171801	184.1
[M+CH3COO]-	319.187451	201.7
[M+Na-2H]-	281.148266	164.5
[M]+	260.17305142	166.5
[M]-	260.17414858	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe