CID 2801166

94741-69-2

Structural Information

Molecular Formula
C5H3ClN4
SMILES
C1=C(C(=NC(=N1)Cl)N)C#N
InChI
InChI=1S/C5H3ClN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10)
InChIKey
WDHFCSOENXEMRC-UHFFFAOYSA-N
Compound name
4-amino-2-chloropyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

318
Patents

154.00462 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.01190 127.3
[M+Na]+ 176.99384 139.1
[M-H]- 152.99734 127.5
[M+NH4]+ 172.03844 144.1
[M+K]+ 192.96778 135.6
[M+H-H2O]+ 137.00188 114.3
[M+HCOO]- 199.00282 142.7
[M+CH3COO]- 213.01847 188.9
[M+Na-2H]- 174.97929 134.3
[M]+ 154.00407 122.1
[M]- 154.00517 122.1
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