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]+ 349.332576 194.8
[M+Na]+ 371.314518 197.3
[M-H]- 347.318024 195.2
[M+NH4]+ 366.359123 205.8
[M+K]+ 387.288458 193.4
[M+H-H2O]+ 331.322560 184.2
[M+HCOO]- 393.323501 215.2
[M+CH3COO]- 407.339151 228.1
[M+Na-2H]- 369.299966 195.2
[M]+ 348.32475142 200.6
[M]- 348.32584858 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