CID 135537751

100757-09-3

Structural Information

Molecular Formula
C26H21ClN8O8
SMILES
C1CN(CCN1CN2C3=C(C=C(C=C3)Cl)C(=C2O)N=NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C26H21ClN8O8/c27-17-1-6-23-22(13-17)24(28-29-25(36)16-11-20(34(40)41)14-21(12-16)35(42)43)26(37)32(23)15-30-7-9-31(10-8-30)18-2-4-19(5-3-18)33(38)39/h1-6,11-14,37H,7-10,15H2
InChIKey
UBQYBZHRODUTQI-UHFFFAOYSA-N
Compound name
N-[5-chloro-2-hydroxy-1-[[4-(4-nitrophenyl)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

608.11707 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.12435 236.1
[M+Na]+ 631.10629 232.7
[M-H]- 607.10979 245.0
[M+NH4]+ 626.15089 232.5
[M+K]+ 647.08023 217.7
[M+H-H2O]+ 591.11433 234.3
[M+HCOO]- 653.11527 249.3
[M+CH3COO]- 667.13092 245.2
[M+Na-2H]- 629.09174 244.4
[M]+ 608.11652 231.5
[M]- 608.11762 231.5
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.