CID 11105412

3-(pyridin-3-yl)propanal

Structural Information

Molecular Formula
C8H9NO
SMILES
C1=CC(=CN=C1)CCC=O
InChI
InChI=1S/C8H9NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5-7H,2,4H2
InChIKey
MQGVOSGGRHAKOE-UHFFFAOYSA-N
Compound name
3-pyridin-3-ylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

558
Patents

135.06842 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.075696 125.4
[M+Na]+ 158.057638 133.6
[M-H]- 134.061144 127.6
[M+NH4]+ 153.102243 145.9
[M+K]+ 174.031578 131.8
[M+H-H2O]+ 118.065680 119.1
[M+HCOO]- 180.066621 149.5
[M+CH3COO]- 194.082271 172.1
[M+Na-2H]- 156.043086 134.4
[M]+ 135.06787142 126.2
[M]- 135.06896858 126.2
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