CID 5808276

Nsc339433

Structural Information

Molecular Formula
C25H23N3O2
SMILES
CC1=CC(=C(C=C1)C)C2=C/C(=C/C3=CC=C(C=C3)N(CCC#N)CCC#N)/C(=O)O2
InChI
InChI=1S/C25H23N3O2/c1-18-5-6-19(2)23(15-18)24-17-21(25(29)30-24)16-20-7-9-22(10-8-20)28(13-3-11-26)14-4-12-27/h5-10,15-17H,3-4,13-14H2,1-2H3/b21-16-
InChIKey
YWJZSRVIMBUSQE-PGMHBOJBSA-N
Compound name
3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,5-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.17902 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18630 202.1
[M+Na]+ 420.16824 211.8
[M-H]- 396.17174 208.2
[M+NH4]+ 415.21284 209.4
[M+K]+ 436.14218 203.8
[M+H-H2O]+ 380.17628 184.0
[M+HCOO]- 442.17722 213.4
[M+CH3COO]- 456.19287 244.8
[M+Na-2H]- 418.15369 198.1
[M]+ 397.17847 195.6
[M]- 397.17957 195.6
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.