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

1
Patents

326.09363 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10091 172.7
[M+Na]+ 349.08285 179.0
[M-H]- 325.08635 175.8
[M+NH4]+ 344.12745 188.2
[M+K]+ 365.05679 177.3
[M+H-H2O]+ 309.09089 166.8
[M+HCOO]- 371.09183 186.4
[M+CH3COO]- 385.10748 207.2
[M+Na-2H]- 347.06830 173.1
[M]+ 326.09308 177.5
[M]- 326.09418 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