CID 21954832

3-ethynyl-4-methylpyridine

Structural Information

Molecular Formula
C8H7N
SMILES
CC1=C(C=NC=C1)C#C
InChI
InChI=1S/C8H7N/c1-3-8-6-9-5-4-7(8)2/h1,4-6H,2H3
InChIKey
BHTSIYCRJMKMGP-UHFFFAOYSA-N
Compound name
3-ethynyl-4-methylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

117.057846 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.065122 121.1
[M+Na]+ 140.047064 132.3
[M-H]- 116.050570 122.1
[M+NH4]+ 135.091669 140.1
[M+K]+ 156.021004 128.8
[M+H-H2O]+ 100.055106 109.2
[M+HCOO]- 162.056047 138.9
[M+CH3COO]- 176.071697 179.8
[M+Na-2H]- 138.032512 128.3
[M]+ 117.05729742 115.5
[M]- 117.05839458 115.5
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