CID 5915454

89080-24-0

Structural Information

Molecular Formula
C24H21N3O3
SMILES
COC1=CC=C(C=C1)C2=C/C(=C\C3=CC=C(C=C3)N(CCC#N)CCC#N)/C(=O)O2
InChI
InChI=1S/C24H21N3O3/c1-29-22-10-6-19(7-11-22)23-17-20(24(28)30-23)16-18-4-8-21(9-5-18)27(14-2-12-25)15-3-13-26/h4-11,16-17H,2-3,14-15H2,1H3/b20-16+
InChIKey
DVYWVWBSGXZRMS-CAPFRKAQSA-N
Compound name
3-[N-(2-cyanoethyl)-4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1583 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.16558 200.3
[M+Na]+ 422.14752 209.6
[M-H]- 398.15102 206.2
[M+NH4]+ 417.19212 207.3
[M+K]+ 438.12146 202.2
[M+H-H2O]+ 382.15556 182.1
[M+HCOO]- 444.15650 212.0
[M+CH3COO]- 458.17215 243.5
[M+Na-2H]- 420.13297 197.3
[M]+ 399.15775 194.2
[M]- 399.15885 194.2
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

No patent data available for this compound.