CID 22630888

3-(pyridin-4-yl)propanal

Structural Information

Molecular Formula
C8H9NO
SMILES
C1=CN=CC=C1CCC=O
InChI
InChI=1S/C8H9NO/c10-7-1-2-8-3-5-9-6-4-8/h3-7H,1-2H2
InChIKey
VDAPLJNLRIKFQC-UHFFFAOYSA-N
Compound name
3-pyridin-4-ylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

217
Patents

135.06842 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.07570 125.4
[M+Na]+ 158.05764 133.6
[M-H]- 134.06114 127.6
[M+NH4]+ 153.10224 145.9
[M+K]+ 174.03158 131.8
[M+H-H2O]+ 118.06568 119.1
[M+HCOO]- 180.06662 149.5
[M+CH3COO]- 194.08227 172.1
[M+Na-2H]- 156.04309 134.4
[M]+ 135.06787 126.2
[M]- 135.06897 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