CID 463114

Schembl10417667

Structural Information

Molecular Formula
C19H28N4O2
SMILES
CCCCCCCOC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C19H28N4O2/c1-3-4-5-6-7-10-25-16-9-8-14(12-17(16)24-2)11-15-13-22-19(21)23-18(15)20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H4,20,21,22,23)
InChIKey
LVZRIGPMSKMTAL-UHFFFAOYSA-N
Compound name
5-[(4-heptoxy-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

344.22122 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.22850 186.6
[M+Na]+ 367.21044 192.7
[M-H]- 343.21394 189.4
[M+NH4]+ 362.25504 196.5
[M+K]+ 383.18438 187.7
[M+H-H2O]+ 327.21848 176.0
[M+HCOO]- 389.21942 207.7
[M+CH3COO]- 403.23507 220.0
[M+Na-2H]- 365.19589 188.0
[M]+ 344.22067 189.3
[M]- 344.22177 189.3
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.