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

7
Patents

324.111 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11828 184.5
[M+Na]+ 347.10022 192.1
[M-H]- 323.10372 187.2
[M+NH4]+ 342.14482 193.4
[M+K]+ 363.07416 188.3
[M+H-H2O]+ 307.10826 168.4
[M+HCOO]- 369.10920 194.3
[M+CH3COO]- 383.12485 230.9
[M+Na-2H]- 345.08567 181.2
[M]+ 324.11045 178.2
[M]- 324.11155 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