CID 138431

2,2',4,4',6,6'-hexanitrobibenzyl

Structural Information

Molecular Formula
C14H8N6O12
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])CCC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H8N6O12/c21-15(22)7-3-11(17(25)26)9(12(4-7)18(27)28)1-2-10-13(19(29)30)5-8(16(23)24)6-14(10)20(31)32/h3-6H,1-2H2
InChIKey
VCAOQUOHRYQAPU-UHFFFAOYSA-N
Compound name
1,3,5-trinitro-2-[2-(2,4,6-trinitrophenyl)ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

452.02002 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.02730 210.7
[M+Na]+ 475.00924 211.3
[M-H]- 451.01274 210.7
[M+NH4]+ 470.05384 211.4
[M+K]+ 490.98318 212.5
[M+H-H2O]+ 435.01728 211.3
[M+HCOO]- 497.01822 213.0
[M+CH3COO]- 511.03387 209.5
[M+Na-2H]- 472.99469 215.5
[M]+ 452.01947 211.5
[M]- 452.02057 211.5
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