CID 3045129

Brn 2794883

Structural Information

Molecular Formula
C27H28Cl2N2O5
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C(OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C27H28Cl2N2O5/c1-3-31(4-2)17-18-34-26(33)19-5-11-22(12-6-19)30-25(32)27(35-23-13-7-20(28)8-14-23)36-24-15-9-21(29)10-16-24/h5-16,27H,3-4,17-18H2,1-2H3,(H,30,32)
InChIKey
AGULAZUAEAXCHG-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-[[2,2-bis(4-chlorophenoxy)acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.1375 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.14478 223.8
[M+Na]+ 553.12672 227.2
[M-H]- 529.13022 233.0
[M+NH4]+ 548.17132 230.0
[M+K]+ 569.10066 223.0
[M+H-H2O]+ 513.13476 213.9
[M+HCOO]- 575.13570 236.5
[M+CH3COO]- 589.15135 249.9
[M+Na-2H]- 551.11217 221.5
[M]+ 530.13695 233.7
[M]- 530.13805 233.7
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.