CID 86668900

4-chloro-5-methoxypyrimidine-2-carbonitrile

Structural Information

Molecular Formula
C6H4ClN3O
SMILES
COC1=CN=C(N=C1Cl)C#N
InChI
InChI=1S/C6H4ClN3O/c1-11-4-3-9-5(2-8)10-6(4)7/h3H,1H3
InChIKey
QGMOZRRRBAVUCO-UHFFFAOYSA-N
Compound name
4-chloro-5-methoxypyrimidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

169.00429 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.01157 126.7
[M+Na]+ 191.99351 139.1
[M-H]- 167.99701 127.4
[M+NH4]+ 187.03811 143.6
[M+K]+ 207.96745 136.0
[M+H-H2O]+ 152.00155 113.8
[M+HCOO]- 214.00249 141.9
[M+CH3COO]- 228.01814 189.7
[M+Na-2H]- 189.97896 134.3
[M]+ 169.00374 124.8
[M]- 169.00484 124.8
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