CID 3008447

5-methyl-2,4-bis(4-nitrophenoxy)pyrimidine

Structural Information

Molecular Formula
C17H12N4O6
SMILES
CC1=CN=C(N=C1OC2=CC=C(C=C2)[N+](=O)[O-])OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H12N4O6/c1-11-10-18-17(27-15-8-4-13(5-9-15)21(24)25)19-16(11)26-14-6-2-12(3-7-14)20(22)23/h2-10H,1H3
InChIKey
UHILEEFUIIKIGZ-UHFFFAOYSA-N
Compound name
5-methyl-2,4-bis(4-nitrophenoxy)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.07568 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.08296 182.9
[M+Na]+ 391.06490 187.5
[M-H]- 367.06840 190.3
[M+NH4]+ 386.10950 189.2
[M+K]+ 407.03884 176.0
[M+H-H2O]+ 351.07294 179.8
[M+HCOO]- 413.07388 205.6
[M+CH3COO]- 427.08953 205.1
[M+Na-2H]- 389.05035 192.4
[M]+ 368.07513 181.8
[M]- 368.07623 181.8
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

No patent data available for this compound.