CID 107407

2-propenoic acid, 3,3'-(azoxydi-4,1-phenylene)bis-, diethyl ester

Structural Information

Molecular Formula
C22H22N2O5
SMILES
CCOC(=O)C=CC1=CC=C(C=C1)N=[N+](C2=CC=C(C=C2)C=CC(=O)OCC)[O-]
InChI
InChI=1S/C22H22N2O5/c1-3-28-21(25)15-9-17-5-11-19(12-6-17)23-24(27)20-13-7-18(8-14-20)10-16-22(26)29-4-2/h5-16H,3-4H2,1-2H3
InChIKey
CBLCNQSQQWICQM-UHFFFAOYSA-N
Compound name
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]imino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

394.15286 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16014 197.3
[M+Na]+ 417.14208 200.5
[M-H]- 393.14558 204.3
[M+NH4]+ 412.18668 207.4
[M+K]+ 433.11602 192.5
[M+H-H2O]+ 377.15012 191.9
[M+HCOO]- 439.15106 221.7
[M+CH3COO]- 453.16671 217.8
[M+Na-2H]- 415.12753 199.3
[M]+ 394.15231 199.3
[M]- 394.15341 199.3
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

patents stripe