CID 5484961

67905-61-7

Structural Information

Molecular Formula
C14H5N3O10
SMILES
C1=CC(=C2C(=C1[N+](=O)[O-])C(=O)C3=C(C2=O)C(=C(C=C3[N+](=O)[O-])[N+](=O)[O-])O)O
InChI
InChI=1S/C14H5N3O10/c18-7-2-1-4(15(22)23)8-10(7)14(21)11-9(13(8)20)5(16(24)25)3-6(12(11)19)17(26)27/h1-3,18-19H
InChIKey
ZBTXWMXJWUFKMS-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.9975 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.00478 175.2
[M+Na]+ 397.98672 179.6
[M-H]- 373.99022 178.2
[M+NH4]+ 393.03132 191.3
[M+K]+ 413.96066 165.5
[M+H-H2O]+ 357.99476 180.0
[M+HCOO]- 419.99570 193.5
[M+CH3COO]- 434.01135 199.6
[M+Na-2H]- 395.97217 185.6
[M]+ 374.99695 171.4
[M]- 374.99805 171.4
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

No patent data available for this compound.