CID 118004020

1693759-63-5

Structural Information

Molecular Formula
C8H7NO
SMILES
CN1C=C(C=CC1=O)C#C
InChI
InChI=1S/C8H7NO/c1-3-7-4-5-8(10)9(2)6-7/h1,4-6H,2H3
InChIKey
ZOVMLANFQLKPSQ-UHFFFAOYSA-N
Compound name
5-ethynyl-1-methylpyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

133.05276 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.06004 123.3
[M+Na]+ 156.04198 135.5
[M-H]- 132.04548 124.8
[M+NH4]+ 151.08658 142.0
[M+K]+ 172.01592 132.1
[M+H-H2O]+ 116.05002 111.5
[M+HCOO]- 178.05096 141.5
[M+CH3COO]- 192.06661 181.8
[M+Na-2H]- 154.02743 129.8
[M]+ 133.05221 118.7
[M]- 133.05331 118.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe