CID 135537755

100757-13-9

Structural Information

Molecular Formula
C20H19ClN6O8
SMILES
C1=CC2=C(C=C1Cl)C(=C(N2CN(CCO)CCO)O)N=NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H19ClN6O8/c21-13-1-2-17-16(9-13)18(20(31)25(17)11-24(3-5-28)4-6-29)22-23-19(30)12-7-14(26(32)33)10-15(8-12)27(34)35/h1-2,7-10,28-29,31H,3-6,11H2
InChIKey
OPPAHKVAQXEEAJ-UHFFFAOYSA-N
Compound name
N-[1-[[bis(2-hydroxyethyl)amino]methyl]-5-chloro-2-hydroxyindol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.09528 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.10256 211.1
[M+Na]+ 529.08450 212.8
[M-H]- 505.08800 217.3
[M+NH4]+ 524.12910 216.0
[M+K]+ 545.05844 202.5
[M+H-H2O]+ 489.09254 210.5
[M+HCOO]- 551.09348 231.5
[M+CH3COO]- 565.10913 234.1
[M+Na-2H]- 527.06995 218.1
[M]+ 506.09473 214.5
[M]- 506.09583 214.5
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.