CID 105530642

(4r,5s)-1-methylazepane-4,5-diol hydrochloride

Structural Information

Molecular Formula

C₇H₁₅NO₂

SMILES

CN1CC[C@H]([C@H](CC1)O)O

InChI

InChI=1S/C7H15NO2/c1-8-4-2-6(9)7(10)3-5-8/h6-7,9-10H,2-5H2,1H3/t6-,7+

InChIKey

ZFIWUJUQSIOORK-KNVOCYPGSA-N

Compound name

(4R,5S)-1-methylazepane-4,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 145.11028 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]+	146.117556	126.5
[M+Na]+	168.099498	130.6
[M-H]-	144.103004	127.0
[M+NH4]+	163.144103	144.1
[M+K]+	184.073438	133.8
[M+H-H2O]+	128.107540	121.1
[M+HCOO]-	190.108481	142.9
[M+CH3COO]-	204.124131	172.5
[M+Na-2H]-	166.084946	130.3
[M]+	145.10973142	118.9
[M]-	145.11082858	118.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe