CID 5288850

1-methyl-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1h-indole-2,3-dione

Structural Information

Molecular Formula
C20H20N2O5S
SMILES
CN1C2=C(C=C(C=C2)S(=O)(=O)N3CCC[C@H]3COC4=CC=CC=C4)C(=O)C1=O
InChI
InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
InChIKey
PFAYCUAUBOGVDX-AWEZNQCLSA-N
Compound name
1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

25
Patents

400.10928 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11656 195.0
[M+Na]+ 423.09850 203.8
[M-H]- 399.10200 204.0
[M+NH4]+ 418.14310 208.4
[M+K]+ 439.07244 199.3
[M+H-H2O]+ 383.10654 188.1
[M+HCOO]- 445.10748 208.5
[M+CH3COO]- 459.12313 217.3
[M+Na-2H]- 421.08395 192.6
[M]+ 400.10873 199.3
[M]- 400.10983 199.3
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