CID 111961

1,3,5-tributoxy-2,4,6-trinitrobenzene

Structural Information

Molecular Formula
C18H27N3O9
SMILES
CCCCOC1=C(C(=C(C(=C1[N+](=O)[O-])OCCCC)[N+](=O)[O-])OCCCC)[N+](=O)[O-]
InChI
InChI=1S/C18H27N3O9/c1-4-7-10-28-16-13(19(22)23)17(29-11-8-5-2)15(21(26)27)18(14(16)20(24)25)30-12-9-6-3/h4-12H2,1-3H3
InChIKey
VUTBMMBSKVZGJH-UHFFFAOYSA-N
Compound name
1,3,5-tributoxy-2,4,6-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.17474 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.18202 216.4
[M+Na]+ 452.16396 220.8
[M-H]- 428.16746 217.6
[M+NH4]+ 447.20856 223.9
[M+K]+ 468.13790 219.2
[M+H-H2O]+ 412.17200 196.1
[M+HCOO]- 474.17294 232.6
[M+CH3COO]- 488.18859 215.5
[M+Na-2H]- 450.14941 207.8
[M]+ 429.17419 205.9
[M]- 429.17529 205.9
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