CID 135537749

100757-07-1

Structural Information

Molecular Formula
C21H19ClN6O6
SMILES
C1CCN(CC1)CN2C3=C(C=C(C=C3)Cl)C(=C2O)N=NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H19ClN6O6/c22-14-4-5-18-17(10-14)19(21(30)26(18)12-25-6-2-1-3-7-25)23-24-20(29)13-8-15(27(31)32)11-16(9-13)28(33)34/h4-5,8-11,30H,1-3,6-7,12H2
InChIKey
LJDNOGOIXKUMRR-UHFFFAOYSA-N
Compound name
N-[5-chloro-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.10547 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.11275 210.6
[M+Na]+ 509.09469 212.2
[M-H]- 485.09819 218.9
[M+NH4]+ 504.13929 215.4
[M+K]+ 525.06863 200.1
[M+H-H2O]+ 469.10273 208.2
[M+HCOO]- 531.10367 227.5
[M+CH3COO]- 545.11932 229.9
[M+Na-2H]- 507.08014 216.7
[M]+ 486.10492 208.9
[M]- 486.10602 208.9
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.