CID 4390292

Nsc98358

Structural Information

Molecular Formula
C12H6N4O10
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C2=CC(=C(C(=C2)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C12H6N4O10/c17-11-7(13(19)20)1-5(2-8(11)14(21)22)6-3-9(15(23)24)12(18)10(4-6)16(25)26/h1-4,17-18H
InChIKey
WBMBLPWFXWGOMD-UHFFFAOYSA-N
Compound name
4-(4-hydroxy-3,5-dinitrophenyl)-2,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

366.0084 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.01568 197.5
[M+Na]+ 388.99762 202.4
[M-H]- 365.00112 202.5
[M+NH4]+ 384.04222 202.9
[M+K]+ 404.97156 197.8
[M+H-H2O]+ 349.00566 172.4
[M+HCOO]- 411.00660 214.5
[M+CH3COO]- 425.02225 193.5
[M+Na-2H]- 386.98307 192.8
[M]+ 366.00785 183.7
[M]- 366.00895 183.7
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.