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 234.4
[M+Na]+ 600.13686 234.8
[M-H]- 576.14036 244.4
[M+NH4]+ 595.18146 233.8
[M+K]+ 616.11080 221.8
[M+H-H2O]+ 560.14490 229.2
[M+HCOO]- 622.14584 248.4
[M+CH3COO]- 636.16149 248.1
[M+Na-2H]- 598.12231 239.2
[M]+ 577.14709 232.9
[M]- 577.14819 232.9
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.