CID 135537748

100757-06-0

Structural Information

Molecular Formula
C20H20N6O6
SMILES
CCN(CC)CN1C2=CC=CC=C2C(=C1O)N=NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H20N6O6/c1-3-23(4-2)12-24-17-8-6-5-7-16(17)18(20(24)28)21-22-19(27)13-9-14(25(29)30)11-15(10-13)26(31)32/h5-11,28H,3-4,12H2,1-2H3
InChIKey
WFMWRCSULRKJIF-UHFFFAOYSA-N
Compound name
N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.14444 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.15172 199.8
[M+Na]+ 463.13366 202.4
[M-H]- 439.13716 208.7
[M+NH4]+ 458.17826 207.9
[M+K]+ 479.10760 192.7
[M+H-H2O]+ 423.14170 197.7
[M+HCOO]- 485.14264 227.2
[M+CH3COO]- 499.15829 230.1
[M+Na-2H]- 461.11911 207.6
[M]+ 440.14389 201.4
[M]- 440.14499 201.4
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.