CID 40601

53014-37-2

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
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

No literature data available for this compound.

Patent stripe

patents stripe