CID 16110322

5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C15H20N4O3
SMILES
COC1=CC(=CC(=C1OC)OC)CCC2=CN=C(N=C2N)N
InChI
InChI=1S/C15H20N4O3/c1-20-11-6-9(7-12(21-2)13(11)22-3)4-5-10-8-18-15(17)19-14(10)16/h6-8H,4-5H2,1-3H3,(H4,16,17,18,19)
InChIKey
SZQRKCJVKBRNLO-UHFFFAOYSA-N
Compound name
5-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

304.15353 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.16081 172.6
[M+Na]+ 327.14275 181.3
[M-H]- 303.14625 176.6
[M+NH4]+ 322.18735 184.4
[M+K]+ 343.11669 177.8
[M+H-H2O]+ 287.15079 162.8
[M+HCOO]- 349.15173 195.3
[M+CH3COO]- 363.16738 211.6
[M+Na-2H]- 325.12820 175.3
[M]+ 304.15298 175.8
[M]- 304.15408 175.8
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