CID 2761122

4-{5-[(dimethylamino)sulfonyl]-2,3-dihydro-1h-indol-1-yl}-4-oxobutanoic acid

Structural Information

Molecular Formula
C14H18N2O5S
SMILES
CN(C)S(=O)(=O)C1=CC2=C(C=C1)N(CC2)C(=O)CCC(=O)O
InChI
InChI=1S/C14H18N2O5S/c1-15(2)22(20,21)11-3-4-12-10(9-11)7-8-16(12)13(17)5-6-14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)
InChIKey
WMNHIJYUHUMZIH-UHFFFAOYSA-N
Compound name
4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

326.09363 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.100906 172.7
[M+Na]+ 349.082848 179.0
[M-H]- 325.086354 175.8
[M+NH4]+ 344.127453 188.2
[M+K]+ 365.056788 177.3
[M+H-H2O]+ 309.090890 166.8
[M+HCOO]- 371.091831 186.4
[M+CH3COO]- 385.107481 207.2
[M+Na-2H]- 347.068296 173.1
[M]+ 326.09308142 177.5
[M]- 326.09417858 177.5
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