CID 16125266

Chembl228918

Structural Information

Molecular Formula
C21H24N4O6
SMILES
C1=CC(=C(C(=C1[N+](=O)[O-])CCCCCCC/C=N/NC(=O)C2=CC=NC=C2)C(=O)O)O
InChI
InChI=1S/C21H24N4O6/c26-18-9-8-17(25(30)31)16(19(18)21(28)29)7-5-3-1-2-4-6-12-23-24-20(27)15-10-13-22-14-11-15/h8-14,26H,1-7H2,(H,24,27)(H,28,29)/b23-12+
InChIKey
WHSDKBMFZKVXBC-FSJBWODESA-N
Compound name
6-hydroxy-3-nitro-2-[(8E)-8-(pyridine-4-carbonylhydrazinylidene)octyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.1696 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.17688 199.3
[M+Na]+ 451.15882 200.8
[M-H]- 427.16232 202.4
[M+NH4]+ 446.20342 204.7
[M+K]+ 467.13276 192.8
[M+H-H2O]+ 411.16686 193.1
[M+HCOO]- 473.16780 220.6
[M+CH3COO]- 487.18345 223.9
[M+Na-2H]- 449.14427 202.2
[M]+ 428.16905 199.5
[M]- 428.17015 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.