CID 96014

Ethimidine

Structural Information

Molecular Formula
C8H9ClN4
SMILES
C1CN1C2=CC(=NC(=N2)N3CC3)Cl
InChI
InChI=1S/C8H9ClN4/c9-6-5-7(12-1-2-12)11-8(10-6)13-3-4-13/h5H,1-4H2
InChIKey
CUINYHNUVZSCAS-UHFFFAOYSA-N
Compound name
2,4-bis(aziridin-1-yl)-6-chloropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

196.05157 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.05885 169.1
[M+Na]+ 219.04079 179.0
[M-H]- 195.04429 172.9
[M+NH4]+ 214.08539 173.0
[M+K]+ 235.01473 173.8
[M+H-H2O]+ 179.04883 159.7
[M+HCOO]- 241.04977 182.7
[M+CH3COO]- 255.06542 177.2
[M+Na-2H]- 217.02624 171.5
[M]+ 196.05102 172.3
[M]- 196.05212 172.3
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