CID 111963

Benzene, 1,3,5-trinitro-2,4,6-tripropoxy-

Structural Information

Molecular Formula
C15H21N3O9
SMILES
CCCOC1=C(C(=C(C(=C1[N+](=O)[O-])OCCC)[N+](=O)[O-])OCCC)[N+](=O)[O-]
InChI
InChI=1S/C15H21N3O9/c1-4-7-25-13-10(16(19)20)14(26-8-5-2)12(18(23)24)15(27-9-6-3)11(13)17(21)22/h4-9H2,1-3H3
InChIKey
AJBWVJLJSBSNPC-UHFFFAOYSA-N
Compound name
1,3,5-trinitro-2,4,6-tripropoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

387.12778 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.13506 205.4
[M+Na]+ 410.11700 210.6
[M-H]- 386.12050 207.5
[M+NH4]+ 405.16160 213.1
[M+K]+ 426.09094 207.8
[M+H-H2O]+ 370.12504 185.6
[M+HCOO]- 432.12598 222.9
[M+CH3COO]- 446.14163 207.3
[M+Na-2H]- 408.10245 198.3
[M]+ 387.12723 195.6
[M]- 387.12833 195.6
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