CID 3021702

Cor 3453

Structural Information

Molecular Formula
C27H29N3O3
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)CCC3=CC=CC=C3NC4C5=CC=CC=C5C(=O)O4
InChI
InChI=1S/C27H29N3O3/c1-32-22-12-10-21(11-13-22)30-18-16-29(17-19-30)15-14-20-6-2-5-9-25(20)28-26-23-7-3-4-8-24(23)27(31)33-26/h2-13,26,28H,14-19H2,1H3
InChIKey
IZKHFYGQPWDHCH-UHFFFAOYSA-N
Compound name
3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

443.2209 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.22818 208.8
[M+Na]+ 466.21012 212.8
[M-H]- 442.21362 219.1
[M+NH4]+ 461.25472 215.1
[M+K]+ 482.18406 207.2
[M+H-H2O]+ 426.21816 196.1
[M+HCOO]- 488.21910 223.8
[M+CH3COO]- 502.23475 215.9
[M+Na-2H]- 464.19557 207.9
[M]+ 443.22035 206.8
[M]- 443.22145 206.8
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