CID 253628

20062-22-0

Structural Information

Molecular Formula
C14H6N6O12
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])C=CC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H6N6O12/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/h1-6H
InChIKey
YSIBQULRFXITSW-UHFFFAOYSA-N
Compound name
1,3,5-trinitro-2-[2-(2,4,6-trinitrophenyl)ethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

1369
Patents

450.00436 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.01164 171.6
[M+Na]+ 472.99358 175.2
[M+NH4]+ 468.03818 179.2
[M+K]+ 488.96752 185.2
[M-H]- 448.99708 171.2
[M+Na-2H]- 470.97903 170.5
[M]+ 450.00381 174.1
[M]- 450.00491 174.1
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