CID 463128

5-[(4-benzyloxy)benzyl]-2,4-diaminopyrimidine

Structural Information

Molecular Formula
C18H18N4O
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)
InChIKey
NTVMHTFWSNGDLC-UHFFFAOYSA-N
Compound name
5-[(4-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

11
Patents

306.14807 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15535 172.7
[M+Na]+ 329.13729 179.9
[M-H]- 305.14079 179.0
[M+NH4]+ 324.18189 183.4
[M+K]+ 345.11123 173.6
[M+H-H2O]+ 289.14533 161.7
[M+HCOO]- 351.14627 195.3
[M+CH3COO]- 365.16192 182.9
[M+Na-2H]- 327.12274 178.2
[M]+ 306.14752 170.7
[M]- 306.14862 170.7
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