CID 3048307

Brn 1461039

Structural Information

Molecular Formula

C₁₅H₁₅NO

SMILES

C1[C@@H]([C@H]1[C@@H](C2=CN=CC=C2)O)C3=CC=CC=C3

InChI

InChI=1S/C15H15NO/c17-15(12-7-4-8-16-10-12)14-9-13(14)11-5-2-1-3-6-11/h1-8,10,13-15,17H,9H2/t13-,14+,15-/m1/s1

InChIKey

XSRKDWMLXICUMM-QLFBSQMISA-N

Compound name

(S)-[(1S,2S)-2-phenylcyclopropyl]-pyridin-3-ylmethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.11537 Da
Monoisotopic Mass: 2.1
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]+	226.122646	148.8
[M+Na]+	248.104588	157.1
[M-H]-	224.108094	156.4
[M+NH4]+	243.149193	159.9
[M+K]+	264.078528	152.5
[M+H-H2O]+	208.112630	140.6
[M+HCOO]-	270.113571	170.3
[M+CH3COO]-	284.129221	160.6
[M+Na-2H]-	246.090036	154.7
[M]+	225.11482142	149.1
[M]-	225.11591858	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.