CID 16227971

2-amino-4-chloro-6-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde

Structural Information

Molecular Formula
C9H11ClN4O
SMILES
C1CCN(C1)C2=C(C(=NC(=N2)N)Cl)C=O
InChI
InChI=1S/C9H11ClN4O/c10-7-6(5-15)8(13-9(11)12-7)14-3-1-2-4-14/h5H,1-4H2,(H2,11,12,13)
InChIKey
JGCLUZSQORFOMJ-UHFFFAOYSA-N
Compound name
2-amino-4-chloro-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

226.06213 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06941 148.8
[M+Na]+ 249.05135 158.2
[M-H]- 225.05485 151.1
[M+NH4]+ 244.09595 165.0
[M+K]+ 265.02529 153.4
[M+H-H2O]+ 209.05939 140.3
[M+HCOO]- 271.06033 164.7
[M+CH3COO]- 285.07598 188.4
[M+Na-2H]- 247.03680 151.4
[M]+ 226.06158 147.5
[M]- 226.06268 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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