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

literature stripe

Patent stripe

patents stripe