CID 2761127

4-[5-(methylsulfonyl)-2,3-dihydro-1h-indol-1-yl]-4-oxobutanoic acid

Structural Information

Molecular Formula
C13H15NO5S
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)N(CC2)C(=O)CCC(=O)O
InChI
InChI=1S/C13H15NO5S/c1-20(18,19)10-2-3-11-9(8-10)6-7-14(11)12(15)4-5-13(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKey
XRHVWOVQSCNJFX-UHFFFAOYSA-N
Compound name
4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

297.0671 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07438 165.5
[M+Na]+ 320.05632 173.2
[M-H]- 296.05982 167.6
[M+NH4]+ 315.10092 182.1
[M+K]+ 336.03026 170.3
[M+H-H2O]+ 280.06436 160.4
[M+HCOO]- 342.06530 178.2
[M+CH3COO]- 356.08095 195.8
[M+Na-2H]- 318.04177 166.2
[M]+ 297.06655 169.6
[M]- 297.06765 169.6
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