CID 9555835

Nsc641094

Structural Information

Molecular Formula
C28H22ClN3O5
SMILES
CC1=CC=C(C=C1)N(C(=O)CC(=O)N/N=C(\C)/C2=CC3=CC=CC=C3OC2=O)C(=O)C4=CC=CC=C4Cl
InChI
InChI=1S/C28H22ClN3O5/c1-17-11-13-20(14-12-17)32(27(35)21-8-4-5-9-23(21)29)26(34)16-25(33)31-30-18(2)22-15-19-7-3-6-10-24(19)37-28(22)36/h3-15H,16H2,1-2H3,(H,31,33)/b30-18+
InChIKey
XZOHEFOAGUZRBF-UXHLAJHPSA-N
Compound name
N'-(2-chlorobenzoyl)-N'-(4-methylphenyl)-N-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.1248 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.13208 224.8
[M+Na]+ 538.11402 229.6
[M-H]- 514.11752 238.0
[M+NH4]+ 533.15862 230.7
[M+K]+ 554.08796 227.2
[M+H-H2O]+ 498.12206 213.7
[M+HCOO]- 560.12300 242.5
[M+CH3COO]- 574.13865 254.5
[M+Na-2H]- 536.09947 225.3
[M]+ 515.12425 231.4
[M]- 515.12535 231.4
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.