CID 92490

1,3-bis(2-ethylhexyl)hexahydro-5-methyl-5-nitropyrimidine

Structural Information

Molecular Formula
C21H43N3O2
SMILES
CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)[N+](=O)[O-]
InChI
InChI=1S/C21H43N3O2/c1-6-10-12-19(8-3)14-22-16-21(5,24(25)26)17-23(18-22)15-20(9-4)13-11-7-2/h19-20H,6-18H2,1-5H3
InChIKey
LGMAAKQUWQWLTL-UHFFFAOYSA-N
Compound name
1,3-bis(2-ethylhexyl)-5-methyl-5-nitro-1,3-diazinane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

369.33554 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.34282 198.7
[M+Na]+ 392.32476 199.1
[M-H]- 368.32826 197.2
[M+NH4]+ 387.36936 209.8
[M+K]+ 408.29870 192.5
[M+H-H2O]+ 352.33280 195.2
[M+HCOO]- 414.33374 211.6
[M+CH3COO]- 428.34939 218.5
[M+Na-2H]- 390.31021 196.8
[M]+ 369.33499 198.3
[M]- 369.33609 198.3
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