CID 135537744

100696-28-4

Structural Information

Molecular Formula
C21H21N7O6
SMILES
CN1CCN(CC1)CN2C3=CC=CC=C3C(=C2O)N=NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H21N7O6/c1-24-6-8-25(9-7-24)13-26-18-5-3-2-4-17(18)19(21(26)30)22-23-20(29)14-10-15(27(31)32)12-16(11-14)28(33)34/h2-5,10-12,30H,6-9,13H2,1H3
InChIKey
JYNMZHPSWXCQCU-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.15533 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.16261 203.7
[M+Na]+ 490.14455 205.2
[M-H]- 466.14805 211.8
[M+NH4]+ 485.18915 207.4
[M+K]+ 506.11849 193.5
[M+H-H2O]+ 450.15259 200.0
[M+HCOO]- 512.15353 223.9
[M+CH3COO]- 526.16918 229.3
[M+Na-2H]- 488.13000 211.5
[M]+ 467.15478 199.9
[M]- 467.15588 199.9
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.