CID 45050970

853347-77-0

Structural Information

Molecular Formula
C25H26ClNO3
SMILES
CCCCC1=CC=C(C=C1)NCC(=O)/C=C/C2=CC=C(O2)C3=CC(=C(C=C3)OC)Cl
InChI
InChI=1S/C25H26ClNO3/c1-3-4-5-18-6-9-20(10-7-18)27-17-21(28)11-12-22-13-15-24(30-22)19-8-14-25(29-2)23(26)16-19/h6-16,27H,3-5,17H2,1-2H3/b12-11+
InChIKey
GOYQDYOXKPJVKH-VAWYXSNFSA-N
Compound name
(E)-1-(4-butylanilino)-4-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.16013 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16741 207.5
[M+Na]+ 446.14935 214.2
[M-H]- 422.15285 217.5
[M+NH4]+ 441.19395 218.5
[M+K]+ 462.12329 207.8
[M+H-H2O]+ 406.15739 198.7
[M+HCOO]- 468.15833 225.6
[M+CH3COO]- 482.17398 228.5
[M+Na-2H]- 444.13480 205.8
[M]+ 423.15958 214.5
[M]- 423.16068 214.5
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.