CID 135537741

100696-25-1

Structural Information

Molecular Formula
C20H18N6O7
SMILES
C1COCCN1CN2C3=CC=CC=C3C(=C2O)N=NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H18N6O7/c27-19(13-9-14(25(29)30)11-15(10-13)26(31)32)22-21-18-16-3-1-2-4-17(16)24(20(18)28)12-23-5-7-33-8-6-23/h1-4,9-11,28H,5-8,12H2
InChIKey
CIIXXMCWSNYRCU-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.1237 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13098 199.8
[M+Na]+ 477.11292 200.8
[M-H]- 453.11642 209.3
[M+NH4]+ 472.15752 203.5
[M+K]+ 493.08686 190.9
[M+H-H2O]+ 437.12096 196.5
[M+HCOO]- 499.12190 220.8
[M+CH3COO]- 513.13755 225.4
[M+Na-2H]- 475.09837 208.7
[M]+ 454.12315 196.7
[M]- 454.12425 196.7
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.