CID 135537752

100757-10-6

Structural Information

Molecular Formula
C27H24ClN7O6
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)CN3C4=C(C=C(C=C4)Cl)C(=C3O)N=NC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C27H24ClN7O6/c1-17-3-2-4-20(11-17)32-9-7-31(8-10-32)16-33-24-6-5-19(28)14-23(24)25(27(33)37)29-30-26(36)18-12-21(34(38)39)15-22(13-18)35(40)41/h2-6,11-15,37H,7-10,16H2,1H3
InChIKey
YXKDKENFAPUGQM-UHFFFAOYSA-N
Compound name
N-[5-chloro-2-hydroxy-1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.14764 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.15492 231.5
[M+Na]+ 600.13686 246.0
[M+NH4]+ 595.18146 235.5
[M+K]+ 616.11080 245.4
[M-H]- 576.14036 240.7
[M+Na-2H]- 598.12231 238.3
[M]+ 577.14709 236.0
[M]- 577.14819 236.0
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.