CID 5276769

Schembl13329915

Structural Information

Molecular Formula
C21H40N4
SMILES
CCCCCCCCCCCCNC1=NC(=NC(=C1)CCC)N(C)C
InChI
InChI=1S/C21H40N4/c1-5-7-8-9-10-11-12-13-14-15-17-22-20-18-19(16-6-2)23-21(24-20)25(3)4/h18H,5-17H2,1-4H3,(H,22,23,24)
InChIKey
XBALMKGXMJFJJS-UHFFFAOYSA-N
Compound name
4-N-dodecyl-2-N,2-N-dimethyl-6-propylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

348.3253 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.33258 194.8
[M+Na]+ 371.31452 197.3
[M-H]- 347.31802 195.2
[M+NH4]+ 366.35912 205.8
[M+K]+ 387.28846 193.4
[M+H-H2O]+ 331.32256 184.2
[M+HCOO]- 393.32350 215.2
[M+CH3COO]- 407.33915 228.1
[M+Na-2H]- 369.29997 195.2
[M]+ 348.32475 200.6
[M]- 348.32585 200.6
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