CID 131364138

Schembl20583176

Structural Information

Molecular Formula
C13H16ClNO4S
SMILES
CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)Cl
InChI
InChI=1S/C13H16ClNO4S/c1-13(2,3)19-12(16)15-7-6-9-8-10(20(14,17)18)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3
InChIKey
YAZDFEBEVWMUAU-UHFFFAOYSA-N
Compound name
tert-butyl 5-chlorosulfonyl-2,3-dihydroindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

317.04886 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05614 171.0
[M+Na]+ 340.03808 180.6
[M-H]- 316.04158 175.0
[M+NH4]+ 335.08268 189.0
[M+K]+ 356.01202 177.0
[M+H-H2O]+ 300.04612 166.9
[M+HCOO]- 362.04706 179.8
[M+CH3COO]- 376.06271 198.8
[M+Na-2H]- 338.02353 173.6
[M]+ 317.04831 178.0
[M]- 317.04941 178.0
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