CID 188122

4-hydroxy-4-pyridin-3-ylbutanal

Structural Information

Molecular Formula
C9H11NO2
SMILES
C1=CC(=CN=C1)C(CCC=O)O
InChI
InChI=1S/C9H11NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7,9,12H,2,4H2
InChIKey
JHQRLNGDYKGSKZ-UHFFFAOYSA-N
Compound name
4-hydroxy-4-pyridin-3-ylbutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

165.07898 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 135.0
[M+Na]+ 188.06820 147.0
[M+NH4]+ 183.11280 142.5
[M+K]+ 204.04214 141.2
[M-H]- 164.07170 135.5
[M+Na-2H]- 186.05365 141.3
[M]+ 165.07843 136.7
[M]- 165.07953 136.7
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

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