CID 60969

Proheptazine

Structural Information

Molecular Formula

C₁₇H₂₅NO₂

SMILES

CCC(=O)OC1(CCCN(CC1C)C)C2=CC=CC=C2

InChI

InChI=1S/C17H25NO2/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3

InChIKey

ZXWAUWBYASJEOE-UHFFFAOYSA-N

Compound name

(1,3-dimethyl-4-phenylazepan-4-yl) propanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 6126
Patents: 275.18854 Da
Monoisotopic Mass: 3.2
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]+	276.195816	162.8
[M+Na]+	298.177758	166.4
[M-H]-	274.181264	168.4
[M+NH4]+	293.222363	178.4
[M+K]+	314.151698	167.9
[M+H-H2O]+	258.185800	155.5
[M+HCOO]-	320.186741	179.7
[M+CH3COO]-	334.202391	200.5
[M+Na-2H]-	296.163206	164.7
[M]+	275.18799142	158.6
[M]-	275.18908858	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe