CID 51060281

881455-56-7

Structural Information

Molecular Formula
C29H24ClN3O6
SMILES
CC1=C(C=CC=C1Cl)NC(=O)C(=O)N/N=C/C2=C(C=CC3=CC=CC=C32)OC(=O)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C29H24ClN3O6/c1-17-22(30)9-6-10-23(17)32-27(34)28(35)33-31-16-21-20-8-5-4-7-18(20)11-13-24(21)39-29(36)19-12-14-25(37-2)26(15-19)38-3/h4-16H,1-3H3,(H,32,34)(H,33,35)/b31-16+
InChIKey
IVIMQYVINXXBIZ-WCMJOSRZSA-N
Compound name
[1-[(E)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.1354 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.14268 230.0
[M+Na]+ 568.12462 235.4
[M-H]- 544.12812 241.5
[M+NH4]+ 563.16922 235.8
[M+K]+ 584.09856 231.8
[M+H-H2O]+ 528.13266 218.7
[M+HCOO]- 590.13360 248.6
[M+CH3COO]- 604.14925 257.9
[M+Na-2H]- 566.11007 230.3
[M]+ 545.13485 238.3
[M]- 545.13595 238.3
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.