CID 135537747

100757-05-9

Structural Information

Molecular Formula
C18H16N6O6
SMILES
CN(C)CN1C2=CC=CC=C2C(=C1O)N=NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H16N6O6/c1-21(2)10-22-15-6-4-3-5-14(15)16(18(22)26)19-20-17(25)11-7-12(23(27)28)9-13(8-11)24(29)30/h3-9,26H,10H2,1-2H3
InChIKey
OZAYSKIREXCGFK-UHFFFAOYSA-N
Compound name
N-[1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.11313 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12041 190.3
[M+Na]+ 435.10235 193.9
[M-H]- 411.10585 199.7
[M+NH4]+ 430.14695 199.6
[M+K]+ 451.07629 184.6
[M+H-H2O]+ 395.11039 188.7
[M+HCOO]- 457.11133 218.5
[M+CH3COO]- 471.12698 224.4
[M+Na-2H]- 433.08780 199.1
[M]+ 412.11258 191.4
[M]- 412.11368 191.4
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.