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

6
Patents

315.0332 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.04048 169.6
[M+Na]+ 338.02242 181.3
[M-H]- 314.02592 174.5
[M+NH4]+ 333.06702 187.9
[M+K]+ 353.99636 177.3
[M+H-H2O]+ 298.03046 165.3
[M+HCOO]- 360.03140 181.3
[M+CH3COO]- 374.04705 198.2
[M+Na-2H]- 336.00787 173.8
[M]+ 315.03265 179.4
[M]- 315.03375 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