CID 18286

3058-38-6

Structural Information

Molecular Formula
C6H6N6O6
SMILES
C1(=C(C(=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N
InChI
InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2
InChIKey
JDFUJAMTCCQARF-UHFFFAOYSA-N
Compound name
2,4,6-trinitrobenzene-1,3,5-triamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

39
References

2124
Patents

258.03488 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.04216 145.7
[M+Na]+ 281.02410 219.9
[M-H]- 257.02760 216.5
[M+NH4]+ 276.06870 210.5
[M+K]+ 296.99804 137.3
[M+H-H2O]+ 241.03214 151.0
[M+HCOO]- 303.03308 223.6
[M+CH3COO]- 317.04873 187.2
[M+Na-2H]- 279.00955 153.9
[M]+ 258.03433 192.8
[M]- 258.03543 192.8
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