CID 4450

Nefopam

Structural Information

Molecular Formula

C₁₇H₁₉NO

SMILES

CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3

InChI

InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3

InChIKey

RGPDEAGGEXEMMM-UHFFFAOYSA-N

Compound name

5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 405
References: 7560
Patents: 253.14667 Da
Monoisotopic Mass: 2.9
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]+	254.15395	157.0
[M+Na]+	276.13589	161.6
[M-H]-	252.13939	159.9
[M+NH4]+	271.18049	163.9
[M+K]+	292.10983	161.0
[M+H-H2O]+	236.14393	152.1
[M+HCOO]-	298.14487	164.9
[M+CH3COO]-	312.16052	161.5
[M+Na-2H]-	274.12134	157.9
[M]+	253.14612	155.9
[M]-	253.14722	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe