CID 135537757

100757-15-1

Structural Information

Molecular Formula
C20H19ClN6O6
SMILES
CCN(CC)CN1C2=C(C=C(C=C2)Cl)C(=C1O)N=NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H19ClN6O6/c1-3-24(4-2)11-25-17-6-5-13(21)9-16(17)18(20(25)29)22-23-19(28)12-7-14(26(30)31)10-15(8-12)27(32)33/h5-10,29H,3-4,11H2,1-2H3
InChIKey
MCOCQWGAZOFPEO-UHFFFAOYSA-N
Compound name
N-[5-chloro-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.10547 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.11275 211.1
[M+Na]+ 497.09469 214.5
[M-H]- 473.09819 219.6
[M+NH4]+ 492.13929 218.8
[M+K]+ 513.06863 203.9
[M+H-H2O]+ 457.10273 210.1
[M+HCOO]- 519.10367 233.9
[M+CH3COO]- 533.11932 234.6
[M+Na-2H]- 495.08014 217.2
[M]+ 474.10492 215.4
[M]- 474.10602 215.4
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.