CID 3021705

Cor 3449

Structural Information

Molecular Formula
C27H29N3O2
SMILES
CC1=CC=CC=C1N2CCN(CC2)CCC3=CC=CC=C3NC4C5=CC=CC=C5C(=O)O4
InChI
InChI=1S/C27H29N3O2/c1-20-8-2-7-13-25(20)30-18-16-29(17-19-30)15-14-21-9-3-6-12-24(21)28-26-22-10-4-5-11-23(22)27(31)32-26/h2-13,26,28H,14-19H2,1H3
InChIKey
FGTKAMAKBPKOGI-UHFFFAOYSA-N
Compound name
3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

427.22598 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.233256 206.4
[M+Na]+ 450.215198 210.8
[M-H]- 426.218704 216.7
[M+NH4]+ 445.259803 213.6
[M+K]+ 466.189138 204.3
[M+H-H2O]+ 410.223240 193.9
[M+HCOO]- 472.224181 221.3
[M+CH3COO]- 486.239831 213.7
[M+Na-2H]- 448.200646 205.4
[M]+ 427.22543142 203.1
[M]- 427.22652858 203.1
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