CID 169442

Dinocton 6

Structural Information

Molecular Formula
C16H22N2O7
SMILES
CC(C)CCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)OC
InChI
InChI=1S/C16H22N2O7/c1-11(2)7-5-4-6-8-12-9-13(17(20)21)10-14(18(22)23)15(12)25-16(19)24-3/h9-11H,4-8H2,1-3H3
InChIKey
ODOSVAWLEGXOPB-UHFFFAOYSA-N
Compound name
methyl [2-(6-methylheptyl)-4,6-dinitrophenyl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4187
Patents

354.1427 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14998 188.2
[M+Na]+ 377.13192 196.9
[M-H]- 353.13542 189.4
[M+NH4]+ 372.17652 196.7
[M+K]+ 393.10586 191.7
[M+H-H2O]+ 337.13996 186.4
[M+HCOO]- 399.14090 204.7
[M+CH3COO]- 413.15655 204.1
[M+Na-2H]- 375.11737 187.8
[M]+ 354.14215 182.7
[M]- 354.14325 182.7
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