CID 11159386

94445-74-6

Structural Information

Molecular Formula
C9H9NO
SMILES
CC(=O)/C=C/C1=CC=CC=N1
InChI
InChI=1S/C9H9NO/c1-8(11)5-6-9-4-2-3-7-10-9/h2-7H,1H3/b6-5+
InChIKey
JUISYXGZHYDPNI-AATRIKPKSA-N
Compound name
(E)-4-pyridin-2-ylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

147.06842 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 129.2
[M+Na]+ 170.057638 137.1
[M-H]- 146.061144 131.5
[M+NH4]+ 165.102243 149.2
[M+K]+ 186.031578 134.9
[M+H-H2O]+ 130.065680 122.9
[M+HCOO]- 192.066621 152.2
[M+CH3COO]- 206.082271 174.4
[M+Na-2H]- 168.043086 136.4
[M]+ 147.06787142 129.0
[M]- 147.06896858 129.0
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