CID 463117

Schembl9657318

Structural Information

Molecular Formula
C22H34N4O2
SMILES
CCCCCCCCCCOC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C22H34N4O2/c1-3-4-5-6-7-8-9-10-13-28-19-12-11-17(15-20(19)27-2)14-18-16-25-22(24)26-21(18)23/h11-12,15-16H,3-10,13-14H2,1-2H3,(H4,23,24,25,26)
InChIKey
KWMIHIITRSBHEO-UHFFFAOYSA-N
Compound name
5-[(4-decoxy-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

386.2682 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.27548 199.4
[M+Na]+ 409.25742 204.2
[M-H]- 385.26092 201.6
[M+NH4]+ 404.30202 207.6
[M+K]+ 425.23136 198.5
[M+H-H2O]+ 369.26546 188.2
[M+HCOO]- 431.26640 219.5
[M+CH3COO]- 445.28205 228.8
[M+Na-2H]- 407.24287 199.4
[M]+ 386.26765 203.2
[M]- 386.26875 203.2
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