CID 333951

Nsc338104

Structural Information

Molecular Formula
C13H7N3O9
SMILES
C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H7N3O9/c17-7-1-2-8(11(18)5-7)13(19)12-9(15(22)23)3-6(14(20)21)4-10(12)16(24)25/h1-5,17-18H
InChIKey
HKDQDHNTRCZHQR-UHFFFAOYSA-N
Compound name
(2,4-dihydroxyphenyl)-(2,4,6-trinitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.01822 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02550 173.5
[M+Na]+ 372.00744 187.0
[M-H]- 348.01094 184.3
[M+NH4]+ 367.05204 185.5
[M+K]+ 387.98138 162.6
[M+H-H2O]+ 332.01548 177.7
[M+HCOO]- 394.01642 198.6
[M+CH3COO]- 408.03207 192.3
[M+Na-2H]- 369.99289 181.0
[M]+ 349.01767 168.9
[M]- 349.01877 168.9
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

No patent data available for this compound.