CID 636583

Macaridine

Structural Information

Molecular Formula
C13H13NO2
SMILES
C1C(=C(C=CN1O)C=O)CC2=CC=CC=C2
InChI
InChI=1S/C13H13NO2/c15-10-12-6-7-14(16)9-13(12)8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
InChIKey
PHSAQLJHWJOCBJ-UHFFFAOYSA-N
Compound name
3-benzyl-1-hydroxy-2H-pyridine-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

215.09464 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 147.9
[M+Na]+ 238.08386 162.3
[M+NH4]+ 233.12846 156.1
[M+K]+ 254.05780 154.8
[M-H]- 214.08736 151.4
[M+Na-2H]- 236.06931 156.5
[M]+ 215.09409 150.9
[M]- 215.09519 150.9
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