CID 25209788

3-(4-fluorophenylethylamino)-1-methyl-4-(2-methyl-1h-indol-3-yl)-1h-pyrrole-2,5-dione

Structural Information

Molecular Formula
C22H20FN3O2
SMILES
CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F
InChI
InChI=1S/C22H20FN3O2/c1-13-18(16-5-3-4-6-17(16)25-13)19-20(22(28)26(2)21(19)27)24-12-11-14-7-9-15(23)10-8-14/h3-10,24-25H,11-12H2,1-2H3
InChIKey
ZKJAZFUFPPSFCO-UHFFFAOYSA-N
Compound name
3-[2-(4-fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

97
Patents

377.15396 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.161236 189.7
[M+Na]+ 400.143178 200.4
[M-H]- 376.146684 197.2
[M+NH4]+ 395.187783 203.2
[M+K]+ 416.117118 192.4
[M+H-H2O]+ 360.151220 180.2
[M+HCOO]- 422.152161 210.5
[M+CH3COO]- 436.167811 200.3
[M+Na-2H]- 398.128626 187.8
[M]+ 377.15341142 191.3
[M]- 377.15450858 191.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe