CID 853687

71581-92-5

Structural Information

Molecular Formula

C₁₄H₂₁NO

SMILES

C1CC[C@@H]([C@@H](C1)CO)NCC2=CC=CC=C2

InChI

InChI=1S/C14H21NO/c16-11-13-8-4-5-9-14(13)15-10-12-6-2-1-3-7-12/h1-3,6-7,13-16H,4-5,8-11H2/t13-,14-/m0/s1

InChIKey

BRQFIORUNWWNBM-KBPBESRZSA-N

Compound name

[(1R,2S)-2-(benzylamino)cyclohexyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 267
Patents: 219.16231 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]+	220.16959	151.1
[M+Na]+	242.15153	154.2
[M-H]-	218.15503	155.2
[M+NH4]+	237.19613	168.1
[M+K]+	258.12547	150.5
[M+H-H2O]+	202.15957	143.8
[M+HCOO]-	264.16051	171.0
[M+CH3COO]-	278.17616	188.5
[M+Na-2H]-	240.13698	155.4
[M]+	219.16176	145.1
[M]-	219.16286	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe