CID 135537740

100696-24-0

Structural Information

Molecular Formula
C21H20N6O6
SMILES
C1CCN(CC1)CN2C3=CC=CC=C3C(=C2O)N=NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H20N6O6/c28-20(14-10-15(26(30)31)12-16(11-14)27(32)33)23-22-19-17-6-2-3-7-18(17)25(21(19)29)13-24-8-4-1-5-9-24/h2-3,6-7,10-12,29H,1,4-5,8-9,13H2
InChIKey
LBQWKIKSSKEOGS-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.14444 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.15172 199.7
[M+Na]+ 475.13366 200.4
[M-H]- 451.13716 208.3
[M+NH4]+ 470.17826 204.9
[M+K]+ 491.10760 189.0
[M+H-H2O]+ 435.14170 196.4
[M+HCOO]- 497.14264 221.2
[M+CH3COO]- 511.15829 225.5
[M+Na-2H]- 473.11911 207.4
[M]+ 452.14389 195.1
[M]- 452.14499 195.1
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.