CID 19431

2,3,4,6-tetranitroaniline

Structural Information

Molecular Formula
C6H3N5O8
SMILES
C1=C(C(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-]
InChI
InChI=1S/C6H3N5O8/c7-4-2(8(12)13)1-3(9(14)15)5(10(16)17)6(4)11(18)19/h1H,7H2
InChIKey
UKUDSMQEWVNCOJ-UHFFFAOYSA-N
Compound name
2,3,4,6-tetranitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

272.99817 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.00545 198.7
[M+Na]+ 295.98739 205.5
[M-H]- 271.99089 204.5
[M+NH4]+ 291.03199 204.5
[M+K]+ 311.96133 200.4
[M+H-H2O]+ 255.99543 173.0
[M+HCOO]- 317.99637 214.0
[M+CH3COO]- 332.01202 183.9
[M+Na-2H]- 293.97284 194.9
[M]+ 272.99762 185.0
[M]- 272.99872 185.0
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