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

31
Patents

133.05276 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.060036 123.3
[M+Na]+ 156.041978 135.5
[M-H]- 132.045484 124.8
[M+NH4]+ 151.086583 142.0
[M+K]+ 172.015918 132.1
[M+H-H2O]+ 116.050020 111.5
[M+HCOO]- 178.050961 141.5
[M+CH3COO]- 192.066611 181.8
[M+Na-2H]- 154.027426 129.8
[M]+ 133.05221142 118.7
[M]- 133.05330858 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