CID 87226610

Tert-butyl 7-(chlorosulfonyl)-1h-indole-1-carboxylate

Structural Information

Molecular Formula
C13H14ClNO4S
SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C(=CC=C2)S(=O)(=O)Cl
InChI
InChI=1S/C13H14ClNO4S/c1-13(2,3)19-12(16)15-8-7-9-5-4-6-10(11(9)15)20(14,17)18/h4-8H,1-3H3
InChIKey
YJHOOHCXWLLONB-UHFFFAOYSA-N
Compound name
tert-butyl 7-chlorosulfonylindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

315.0332 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.040476 169.6
[M+Na]+ 338.022418 181.3
[M-H]- 314.025924 174.5
[M+NH4]+ 333.067023 187.9
[M+K]+ 353.996358 177.3
[M+H-H2O]+ 298.030460 165.3
[M+HCOO]- 360.031401 181.3
[M+CH3COO]- 374.047051 198.2
[M+Na-2H]- 336.007866 173.8
[M]+ 315.03265142 179.4
[M]- 315.03374858 179.4
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

patents stripe