CID 6721

Styphnic acid

Structural Information

Molecular Formula
C6H3N3O8
SMILES
C1=C(C(=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H
InChIKey
IXHMHWIBCIYOAZ-UHFFFAOYSA-N
Compound name
2,4,6-trinitrobenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

6
References

3101
Patents

244.99202 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.99930 173.5
[M+Na]+ 267.98124 179.5
[M-H]- 243.98474 176.3
[M+NH4]+ 263.02584 176.8
[M+K]+ 283.95518 172.6
[M+H-H2O]+ 227.98928 153.3
[M+HCOO]- 289.99022 191.7
[M+CH3COO]- 304.00587 173.7
[M+Na-2H]- 265.96669 156.2
[M]+ 244.99147 163.7
[M]- 244.99257 163.7
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