CID 463112

Schembl10416191

Structural Information

Molecular Formula
C17H24N4O2
SMILES
CCCCCOC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C17H24N4O2/c1-3-4-5-8-23-14-7-6-12(10-15(14)22-2)9-13-11-20-17(19)21-16(13)18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H4,18,19,20,21)
InChIKey
KRLHWDOVSFDDAE-UHFFFAOYSA-N
Compound name
5-[(3-methoxy-4-pentoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

316.1899 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.19718 177.9
[M+Na]+ 339.17912 185.0
[M-H]- 315.18262 181.1
[M+NH4]+ 334.22372 189.0
[M+K]+ 355.15306 180.3
[M+H-H2O]+ 299.18716 167.7
[M+HCOO]- 361.18810 199.7
[M+CH3COO]- 375.20375 214.0
[M+Na-2H]- 337.16457 180.4
[M]+ 316.18935 180.0
[M]- 316.19045 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

No patent data available for this compound.