CID 71743809

2-chloro-5-ethynylpyrimidine

Structural Information

Molecular Formula
C6H3ClN2
SMILES
C#CC1=CN=C(N=C1)Cl
InChI
InChI=1S/C6H3ClN2/c1-2-5-3-8-6(7)9-4-5/h1,3-4H
InChIKey
DSPBPHGCXOTQQN-UHFFFAOYSA-N
Compound name
2-chloro-5-ethynylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

137.99847 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.00575 123.3
[M+Na]+ 160.98769 138.1
[M+NH4]+ 156.03229 128.9
[M+K]+ 176.96163 128.1
[M-H]- 136.99119 117.1
[M+Na-2H]- 158.97314 128.8
[M]+ 137.99792 123.2
[M]- 137.99902 123.2
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