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

literature stripe

Patent stripe

patents stripe