CID 93114

2,4-diamino-5-phenyl-6-ethylpyrimidine

Structural Information

Molecular Formula
C12H14N4
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC=CC=C2
InChI
InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
InChIKey
XREDUPOVEQDQQS-UHFFFAOYSA-N
Compound name
6-ethyl-5-phenylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

23
Patents

214.12184 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.12912 149.2
[M+Na]+ 237.11106 158.0
[M-H]- 213.11456 153.0
[M+NH4]+ 232.15566 164.5
[M+K]+ 253.08500 153.2
[M+H-H2O]+ 197.11910 140.5
[M+HCOO]- 259.12004 172.5
[M+CH3COO]- 273.13569 193.4
[M+Na-2H]- 235.09651 155.1
[M]+ 214.12129 146.5
[M]- 214.12239 146.5
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