CID 494324

Chembl23849

Structural Information

Molecular Formula
C13H15NO3S
SMILES
CC(CS)C(=O)N1C(CC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C13H15NO3S/c1-8(7-18)12(15)14-10-5-3-2-4-9(10)6-11(14)13(16)17/h2-5,8,11,18H,6-7H2,1H3,(H,16,17)
InChIKey
XYVFGQVIZOKXTN-UHFFFAOYSA-N
Compound name
1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

67
Patents

265.07727 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08455 159.9
[M+Na]+ 288.06649 167.0
[M-H]- 264.06999 161.8
[M+NH4]+ 283.11109 177.9
[M+K]+ 304.04043 164.1
[M+H-H2O]+ 248.07453 154.4
[M+HCOO]- 310.07547 172.3
[M+CH3COO]- 324.09112 193.6
[M+Na-2H]- 286.05194 157.9
[M]+ 265.07672 162.4
[M]- 265.07782 162.4
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

No patent data available for this compound.