CID 10271

2,4,6-trinitroaniline

Structural Information

Molecular Formula
C6H4N4O6
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2
InChIKey
IAHOUQOWMXVMEH-UHFFFAOYSA-N
Compound name
2,4,6-trinitroaniline
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

2032
Patents

228.01308 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02036 145.0
[M+Na]+ 251.00230 150.3
[M-H]- 227.00580 148.3
[M+NH4]+ 246.04690 186.0
[M+K]+ 266.97624 137.5
[M+H-H2O]+ 211.01034 151.0
[M+HCOO]- 273.01128 200.9
[M+CH3COO]- 287.02693 177.6
[M+Na-2H]- 248.98775 154.5
[M]+ 228.01253 138.8
[M]- 228.01363 138.8
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