CID 11616543

131180-63-7

Structural Information

Molecular Formula

C₂₁H₂₇NO

SMILES

CC1=CC(=CC(=C1)C([C@@H]2CCCN2)(C3=CC(=CC(=C3)C)C)O)C

InChI

InChI=1S/C21H27NO/c1-14-8-15(2)11-18(10-14)21(23,20-6-5-7-22-20)19-12-16(3)9-17(4)13-19/h8-13,20,22-23H,5-7H2,1-4H3/t20-/m0/s1

InChIKey

MXIOBZPVLNQGIU-FQEVSTJZSA-N

Compound name

bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 309.20926 Da
Monoisotopic Mass: 4.1
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]+	310.21654	177.3
[M+Na]+	332.19848	183.3
[M-H]-	308.20198	183.1
[M+NH4]+	327.24308	191.5
[M+K]+	348.17242	177.0
[M+H-H2O]+	292.20652	169.7
[M+HCOO]-	354.20746	192.9
[M+CH3COO]-	368.22311	204.1
[M+Na-2H]-	330.18393	176.6
[M]+	309.20871	173.6
[M]-	309.20981	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe