CID 12278266

4-chloro-6-(methylamino)pyrimidine-5-carbaldehyde

Structural Information

Molecular Formula
C6H6ClN3O
SMILES
CNC1=C(C(=NC=N1)Cl)C=O
InChI
InChI=1S/C6H6ClN3O/c1-8-6-4(2-11)5(7)9-3-10-6/h2-3H,1H3,(H,8,9,10)
InChIKey
BCMOVOOMPUFQKV-UHFFFAOYSA-N
Compound name
4-chloro-6-(methylamino)pyrimidine-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

171.01994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.027216 130.9
[M+Na]+ 194.009158 141.6
[M-H]- 170.012664 132.3
[M+NH4]+ 189.053763 149.5
[M+K]+ 209.983098 138.1
[M+H-H2O]+ 154.017200 124.5
[M+HCOO]- 216.018141 150.6
[M+CH3COO]- 230.033791 179.7
[M+Na-2H]- 191.994606 139.2
[M]+ 171.01939142 133.2
[M]- 171.02048858 133.2
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