CID 135484732

Nsc697593

Structural Information

Molecular Formula
C16H18N6O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)/[N+](=N/NC3=CC=C(C=C3)[N+](=O)[O-])/[O-]
InChI
InChI=1S/C16H18N6O7/c1-9-7-20(16(25)17-15(9)24)14-6-12(13(8-23)29-14)21(26)19-18-10-2-4-11(5-3-10)22(27)28/h2-5,7,12-14,18,23H,6,8H2,1H3,(H,17,24,25)/b21-19-/t12-,13+,14+/m0/s1
InChIKey
MLQAHGBDMCTHFY-YCPIQPFSSA-N
Compound name
(Z)-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-[(4-nitrophenyl)hydrazinylidene]-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1237 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13098 188.4
[M+Na]+ 429.11292 190.9
[M-H]- 405.11642 195.4
[M+NH4]+ 424.15752 192.7
[M+K]+ 445.08686 179.6
[M+H-H2O]+ 389.12096 186.4
[M+HCOO]- 451.12190 209.5
[M+CH3COO]- 465.13755 212.2
[M+Na-2H]- 427.09837 196.1
[M]+ 406.12315 183.1
[M]- 406.12425 183.1
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.