CID 29142

Etoprine

Structural Information

Molecular Formula
C12H12Cl2N4
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H12Cl2N4/c1-2-9-10(11(15)18-12(16)17-9)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3,(H4,15,16,17,18)
InChIKey
PXLPCZJACKUXGP-UHFFFAOYSA-N
Compound name
5-(3,4-dichlorophenyl)-6-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

12981
Patents

282.0439 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.05118 163.2
[M+Na]+ 305.03312 174.6
[M-H]- 281.03662 166.3
[M+NH4]+ 300.07772 177.4
[M+K]+ 321.00706 167.1
[M+H-H2O]+ 265.04116 155.8
[M+HCOO]- 327.04210 176.4
[M+CH3COO]- 341.05775 174.5
[M+Na-2H]- 303.01857 165.9
[M]+ 282.04335 164.3
[M]- 282.04445 164.3
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