CID 156653

76014-83-0

Structural Information

Molecular Formula
C9H13NO2
SMILES
C1=CC(=CN=C1)C(CCCO)O
InChI
InChI=1S/C9H13NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9,11-12H,2,4,6H2
InChIKey
RGJHRVMTLGLFPX-UHFFFAOYSA-N
Compound name
1-pyridin-3-ylbutane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

33
Patents

167.09464 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 136.3
[M+Na]+ 190.083858 142.6
[M-H]- 166.087364 135.6
[M+NH4]+ 185.128463 154.0
[M+K]+ 206.057798 140.2
[M+H-H2O]+ 150.091900 130.0
[M+HCOO]- 212.092841 156.1
[M+CH3COO]- 226.108491 173.6
[M+Na-2H]- 188.069306 142.3
[M]+ 167.09409142 135.2
[M]- 167.09518858 135.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe