CID 45479629

4-hydroxylamino-2,6-dinitrotoluene-o-glucoside

Structural Information

Molecular Formula
C13H17N3O10
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])NOC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O10/c1-5-7(15(21)22)2-6(3-8(5)16(23)24)14-26-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3
InChIKey
YBIKXELGQAEZAC-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-(4-methyl-3,5-dinitroanilino)oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

375.0914 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09868 176.5
[M+Na]+ 398.08062 178.6
[M-H]- 374.08412 178.6
[M+NH4]+ 393.12522 181.9
[M+K]+ 414.05456 169.7
[M+H-H2O]+ 358.08866 177.2
[M+HCOO]- 420.08960 192.8
[M+CH3COO]- 434.10525 201.1
[M+Na-2H]- 396.06607 182.3
[M]+ 375.09085 171.9
[M]- 375.09195 171.9
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.