CID 135537754

100757-12-8

Structural Information

Molecular Formula
C26H22ClN7O6
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=CC=C5
InChI
InChI=1S/C26H22ClN7O6/c27-18-6-7-23-22(14-18)24(28-29-25(35)17-12-20(33(37)38)15-21(13-17)34(39)40)26(36)32(23)16-30-8-10-31(11-9-30)19-4-2-1-3-5-19/h1-7,12-15,36H,8-11,16H2
InChIKey
GQSWIXKZMHVGCE-UHFFFAOYSA-N
Compound name
N-[5-chloro-2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.132 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.13928 228.4
[M+Na]+ 586.12122 228.5
[M-H]- 562.12472 238.2
[M+NH4]+ 581.16582 228.1
[M+K]+ 602.09516 215.6
[M+H-H2O]+ 546.12926 223.1
[M+HCOO]- 608.13020 242.9
[M+CH3COO]- 622.14585 244.2
[M+Na-2H]- 584.10667 234.4
[M]+ 563.13145 226.2
[M]- 563.13255 226.2
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.