CID 45479663

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

Structural Information

Molecular Formula
C13H17N3O10
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NOC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C13H17N3O10/c1-5-7(2-6(15(21)22)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
FDHKZWGRIMCNIS-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-(2-methyl-3,5-dinitroanilino)oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
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 171.6
[M+Na]+ 398.08062 177.4
[M+NH4]+ 393.12522 180.3
[M+K]+ 414.05456 186.1
[M-H]- 374.08412 168.2
[M+Na-2H]- 396.06607 169.9
[M]+ 375.09085 173.5
[M]- 375.09195 173.5
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.