CID 45479677

2-amino-4,6-dinitrotoluene glucoside

Structural Information

Molecular Formula
C13H17N3O9
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C13H17N3O9/c1-5-7(2-6(15(21)22)3-8(5)16(23)24)14-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3
InChIKey
CMGFICSLNOXZET-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-(2-methyl-3,5-dinitroanilino)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

359.09647 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10375 174.6
[M+Na]+ 382.08569 177.2
[M-H]- 358.08919 176.8
[M+NH4]+ 377.13029 180.8
[M+K]+ 398.05963 167.5
[M+H-H2O]+ 342.09373 175.6
[M+HCOO]- 404.09467 190.9
[M+CH3COO]- 418.11032 198.6
[M+Na-2H]- 380.07114 179.9
[M]+ 359.09592 168.8
[M]- 359.09702 168.8
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.