CID 3048311

3-pyridinemethanol, alpha-(2-(4-methoxyphenyl)cyclopropyl)-, hydrochloride, (1-alpha(r*),2-beta)-

Structural Information

Molecular Formula
C16H17NO2
SMILES
COC1=CC=C(C=C1)[C@H]2C[C@@H]2[C@@H](C3=CN=CC=C3)O
InChI
InChI=1S/C16H17NO2/c1-19-13-6-4-11(5-7-13)14-9-15(14)16(18)12-3-2-8-17-10-12/h2-8,10,14-16,18H,9H2,1H3/t14-,15+,16-/m1/s1
InChIKey
DQNZMXXGFIGZPY-OWCLPIDISA-N
Compound name
(S)-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]-pyridin-3-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.12593 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 157.0
[M+Na]+ 278.11515 165.6
[M-H]- 254.11865 164.7
[M+NH4]+ 273.15975 167.1
[M+K]+ 294.08909 161.1
[M+H-H2O]+ 238.12319 148.6
[M+HCOO]- 300.12413 178.2
[M+CH3COO]- 314.13978 196.6
[M+Na-2H]- 276.10060 161.5
[M]+ 255.12538 159.4
[M]- 255.12648 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.