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]+ 428.23326 206.4
[M+Na]+ 450.21520 210.8
[M-H]- 426.21870 216.7
[M+NH4]+ 445.25980 213.6
[M+K]+ 466.18914 204.3
[M+H-H2O]+ 410.22324 193.9
[M+HCOO]- 472.22418 221.3
[M+CH3COO]- 486.23983 213.7
[M+Na-2H]- 448.20065 205.4
[M]+ 427.22543 203.1
[M]- 427.22653 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