CID 45080366

2-chloro-4-ethynylpyrimidine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
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 120.7
[M+Na]+ 160.98769 133.0
[M-H]- 136.99119 120.0
[M+NH4]+ 156.03229 138.3
[M+K]+ 176.96163 128.4
[M+H-H2O]+ 120.99573 108.4
[M+HCOO]- 182.99667 133.5
[M+CH3COO]- 197.01232 133.1
[M+Na-2H]- 158.97314 128.4
[M]+ 137.99792 116.3
[M]- 137.99902 116.3
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