CID 130115592

4,6-dichloro-5-(prop-2-yn-1-yl)pyrimidine

Structural Information

Molecular Formula
C7H4Cl2N2
SMILES
C#CCC1=C(N=CN=C1Cl)Cl
InChI
InChI=1S/C7H4Cl2N2/c1-2-3-5-6(8)10-4-11-7(5)9/h1,4H,3H2
InChIKey
CXMCNXGDUTZEJN-UHFFFAOYSA-N
Compound name
4,6-dichloro-5-prop-2-ynylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.97516 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.982436 129.4
[M+Na]+ 208.964378 142.5
[M-H]- 184.967884 128.3
[M+NH4]+ 204.008983 145.9
[M+K]+ 224.938318 136.4
[M+H-H2O]+ 168.972420 117.7
[M+HCOO]- 230.973361 137.4
[M+CH3COO]- 244.989011 188.3
[M+Na-2H]- 206.949826 135.2
[M]+ 185.97461142 126.4
[M]- 185.97570858 126.4
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

No patent data available for this compound.