CID 464182

2-(hydroxymethyl)-6-[4-(2,4,6-trinitroanilino)phenoxy]tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C18H18N4O12
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C18H18N4O12/c23-7-13-15(24)16(25)17(26)18(34-13)33-10-3-1-8(2-4-10)19-14-11(21(29)30)5-9(20(27)28)6-12(14)22(31)32/h1-6,13,15-19,23-26H,7H2
InChIKey
PMRPKIGILMKOQN-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[4-(2,4,6-trinitroanilino)phenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.09213 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.09941 201.3
[M+Na]+ 505.08135 225.5
[M-H]- 481.08485 226.5
[M+NH4]+ 500.12595 221.9
[M+K]+ 521.05529 186.2
[M+H-H2O]+ 465.08939 202.7
[M+HCOO]- 527.09033 241.0
[M+CH3COO]- 541.10598 215.3
[M+Na-2H]- 503.06680 256.7
[M]+ 482.09158 204.1
[M]- 482.09268 204.1
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.