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

104
Patents

117.057846 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.06512 121.1
[M+Na]+ 140.04706 132.3
[M-H]- 116.05057 122.1
[M+NH4]+ 135.09167 140.1
[M+K]+ 156.02100 128.8
[M+H-H2O]+ 100.05511 109.2
[M+HCOO]- 162.05605 138.9
[M+CH3COO]- 176.07170 179.8
[M+Na-2H]- 138.03251 128.3
[M]+ 117.05730 115.5
[M]- 117.05839 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