CID 5490206

2,5-dinitrochrysazin

Structural Information

Molecular Formula
C14H6N2O8
SMILES
C1=CC(=C(C2=C1C(=O)C3=C(C=CC(=C3C2=O)O)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C14H6N2O8/c17-8-4-3-6(15(21)22)10-11(8)14(20)9-5(12(10)18)1-2-7(13(9)19)16(23)24/h1-4,17,19H
InChIKey
WZFXDVLVEULHSB-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-2,5-dinitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

330.01242 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.019696 164.2
[M+Na]+ 353.001638 171.2
[M-H]- 329.005144 167.8
[M+NH4]+ 348.046243 176.3
[M+K]+ 368.975578 160.1
[M+H-H2O]+ 313.009680 166.1
[M+HCOO]- 375.010621 183.7
[M+CH3COO]- 389.026271 195.7
[M+Na-2H]- 350.987086 173.4
[M]+ 330.01187142 162.3
[M]- 330.01296858 162.3
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