CID 24839635

102996-78-1

Structural Information

Molecular Formula
C29H21ClN6O7
SMILES
C\1C(=CC=C(/C1=N/NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])CN(C3=CC=CC=C3)C(=O)CN4C(=O)C5=CC=CC=C5C4=O)Cl
InChI
InChI=1S/C29H21ClN6O7/c30-19-11-10-18(25(14-19)32-31-24-13-12-21(35(40)41)15-26(24)36(42)43)16-33(20-6-2-1-3-7-20)27(37)17-34-28(38)22-8-4-5-9-23(22)29(34)39/h1-13,15,31H,14,16-17H2/b32-25+
InChIKey
BSSOBKITVFHCCY-WGPBWIAQSA-N
Compound name
N-[[(6E)-4-chloro-6-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexa-1,3-dien-1-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.116 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.12328 239.5
[M+Na]+ 623.10522 237.7
[M-H]- 599.10872 251.8
[M+NH4]+ 618.14982 239.9
[M+K]+ 639.07916 226.2
[M+H-H2O]+ 583.11326 235.0
[M+HCOO]- 645.11420 257.1
[M+CH3COO]- 659.12985 255.1
[M+Na-2H]- 621.09067 243.4
[M]+ 600.11545 238.1
[M]- 600.11655 238.1
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.