CID 5279631

Schembl10417080

Structural Information

Molecular Formula
C20H22N4O
SMILES
CCCOC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CN=C(N=C3N)N
InChI
InChI=1S/C20H22N4O/c1-2-12-25-16-10-8-15(9-11-16)18(14-6-4-3-5-7-14)17-13-23-20(22)24-19(17)21/h3-11,13,18H,2,12H2,1H3,(H4,21,22,23,24)
InChIKey
GFIIVORGRISULQ-UHFFFAOYSA-N
Compound name
5-[phenyl-(4-propoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

334.17935 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.186626 181.9
[M+Na]+ 357.168568 187.8
[M-H]- 333.172074 187.9
[M+NH4]+ 352.213173 191.3
[M+K]+ 373.142508 181.7
[M+H-H2O]+ 317.176610 170.6
[M+HCOO]- 379.177551 202.8
[M+CH3COO]- 393.193201 191.0
[M+Na-2H]- 355.154016 185.2
[M]+ 334.17880142 180.0
[M]- 334.17989858 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe