CID 709897

Diethyl 3,3'-(1,4-phenylene)bis(2-cyanoacrylate)

Structural Information

Molecular Formula
C18H16N2O4
SMILES
CCOC(=O)/C(=C/C1=CC=C(C=C1)/C=C(/C#N)\C(=O)OCC)/C#N
InChI
InChI=1S/C18H16N2O4/c1-3-23-17(21)15(11-19)9-13-5-7-14(8-6-13)10-16(12-20)18(22)24-4-2/h5-10H,3-4H2,1-2H3/b15-9-,16-10+
InChIKey
TUUWXQUTXGOUAI-CKOAPEAFSA-N
Compound name
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

324.111 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.118276 184.5
[M+Na]+ 347.100218 192.1
[M-H]- 323.103724 187.2
[M+NH4]+ 342.144823 193.4
[M+K]+ 363.074158 188.3
[M+H-H2O]+ 307.108260 168.4
[M+HCOO]- 369.109201 194.3
[M+CH3COO]- 383.124851 230.9
[M+Na-2H]- 345.085666 181.2
[M]+ 324.11045142 178.2
[M]- 324.11154858 178.2
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

patents stripe