CID 1475194

5-ethynylpyrimidine

Structural Information

Molecular Formula
C6H4N2
SMILES
C#CC1=CN=CN=C1
InChI
InChI=1S/C6H4N2/c1-2-6-3-7-5-8-4-6/h1,3-5H
InChIKey
GFVQKBROKWSUNG-UHFFFAOYSA-N
Compound name
5-ethynylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

434
Patents

104.037445 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.04472 116.1
[M+Na]+ 127.02666 126.7
[M-H]- 103.03017 115.2
[M+NH4]+ 122.07127 133.8
[M+K]+ 143.00060 123.9
[M+H-H2O]+ 87.034705 103.0
[M+HCOO]- 149.03565 133.0
[M+CH3COO]- 163.05130 175.9
[M+Na-2H]- 125.01211 124.8
[M]+ 104.03690 109.7
[M]- 104.03799 109.7
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