CID 135537745

100696-29-5

Structural Information

Molecular Formula
C20H20N6O8
SMILES
C1=CC=C2C(=C1)C(=C(N2CN(CCO)CCO)O)N=NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H20N6O8/c27-7-5-23(6-8-28)12-24-17-4-2-1-3-16(17)18(20(24)30)21-22-19(29)13-9-14(25(31)32)11-15(10-13)26(33)34/h1-4,9-11,27-28,30H,5-8,12H2
InChIKey
LJSFQOZDCNRCEL-UHFFFAOYSA-N
Compound name
N-[1-[[bis(2-hydroxyethyl)amino]methyl]-2-hydroxyindol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.13425 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.14153 200.5
[M+Na]+ 495.12347 201.3
[M-H]- 471.12697 206.9
[M+NH4]+ 490.16807 205.7
[M+K]+ 511.09741 191.9
[M+H-H2O]+ 455.13151 198.5
[M+HCOO]- 517.13245 225.3
[M+CH3COO]- 531.14810 229.6
[M+Na-2H]- 493.10892 209.0
[M]+ 472.13370 201.1
[M]- 472.13480 201.1
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.