CID 111965

Benzene, 1,3,5-tris(1-methylethoxy)-2,4,6-trinitro-

Structural Information

Molecular Formula
C15H21N3O9
SMILES
CC(C)OC1=C(C(=C(C(=C1[N+](=O)[O-])OC(C)C)[N+](=O)[O-])OC(C)C)[N+](=O)[O-]
InChI
InChI=1S/C15H21N3O9/c1-7(2)25-13-10(16(19)20)14(26-8(3)4)12(18(23)24)15(27-9(5)6)11(13)17(21)22/h7-9H,1-6H3
InChIKey
YAIQTFRWKMNPTB-UHFFFAOYSA-N
Compound name
1,3,5-trinitro-2,4,6-tri(propan-2-yloxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

387.12778 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.13506 197.2
[M+Na]+ 410.11700 203.5
[M-H]- 386.12050 202.9
[M+NH4]+ 405.16160 208.9
[M+K]+ 426.09094 202.4
[M+H-H2O]+ 370.12504 179.1
[M+HCOO]- 432.12598 207.9
[M+CH3COO]- 446.14163 208.5
[M+Na-2H]- 408.10245 192.5
[M]+ 387.12723 188.1
[M]- 387.12833 188.1
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