CID 111962

1,3,5-tri-t-butoxy-2,4,6-trinitrobenzene

Structural Information

Molecular Formula
C18H27N3O9
SMILES
CC(C)(C)OC1=C(C(=C(C(=C1[N+](=O)[O-])OC(C)(C)C)[N+](=O)[O-])OC(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C18H27N3O9/c1-16(2,3)28-13-10(19(22)23)14(29-17(4,5)6)12(21(26)27)15(11(13)20(24)25)30-18(7,8)9/h1-9H3
InChIKey
YAAPNNQLHAUDIQ-UHFFFAOYSA-N
Compound name
1,3,5-tris[(2-methylpropan-2-yl)oxy]-2,4,6-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.17474 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.18202 211.0
[M+Na]+ 452.16396 215.4
[M-H]- 428.16746 219.6
[M+NH4]+ 447.20856 222.6
[M+K]+ 468.13790 217.3
[M+H-H2O]+ 412.17200 186.5
[M+HCOO]- 474.17294 229.4
[M+CH3COO]- 488.18859 213.6
[M+Na-2H]- 450.14941 204.0
[M]+ 429.17419 204.8
[M]- 429.17529 204.8
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

No patent data available for this compound.