CID 111964

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

Structural Information

Molecular Formula
C12H15N3O9
SMILES
CCOC1=C(C(=C(C(=C1[N+](=O)[O-])OCC)[N+](=O)[O-])OCC)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O9/c1-4-22-10-7(13(16)17)11(23-5-2)9(15(20)21)12(24-6-3)8(10)14(18)19/h4-6H2,1-3H3
InChIKey
VZSLJDOGTPESOS-UHFFFAOYSA-N
Compound name
1,3,5-triethoxy-2,4,6-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

345.08084 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08812 194.3
[M+Na]+ 368.07006 200.1
[M-H]- 344.07356 197.3
[M+NH4]+ 363.11466 202.1
[M+K]+ 384.04400 196.1
[M+H-H2O]+ 328.07810 174.9
[M+HCOO]- 390.07904 213.0
[M+CH3COO]- 404.09469 199.1
[M+Na-2H]- 366.05551 188.6
[M]+ 345.08029 185.2
[M]- 345.08139 185.2
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