CID 479099

Schembl9161687

Structural Information

Molecular Formula
C16H22N4O2
SMILES
CCCC1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C16H22N4O2/c1-4-5-12-13(21-2)7-10(8-14(12)22-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
InChIKey
MNAIMPAASJLBQS-UHFFFAOYSA-N
Compound name
5-[(3,5-dimethoxy-4-propylphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

302.1743 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.18158 174.4
[M+Na]+ 325.16352 182.9
[M-H]- 301.16702 178.3
[M+NH4]+ 320.20812 186.5
[M+K]+ 341.13746 178.6
[M+H-H2O]+ 285.17156 164.8
[M+HCOO]- 347.17250 196.6
[M+CH3COO]- 361.18815 212.3
[M+Na-2H]- 323.14897 176.6
[M]+ 302.17375 176.6
[M]- 302.17485 176.6
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