CID 53439194

Tert-butyl 2-(chlorosulfonyl)-1h-indole-1-carboxylate

Structural Information

Molecular Formula
C13H14ClNO4S
SMILES
CC(C)(C)OC(=O)N1C2=CC=CC=C2C=C1S(=O)(=O)Cl
InChI
InChI=1S/C13H14ClNO4S/c1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)20(14,17)18/h4-8H,1-3H3
InChIKey
SMXOBRJVBAHYLK-UHFFFAOYSA-N
Compound name
tert-butyl 2-chlorosulfonylindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

315.0332 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.04048 170.6
[M+Na]+ 338.02242 182.4
[M+NH4]+ 333.06702 177.2
[M+K]+ 353.99636 177.5
[M-H]- 314.02592 169.5
[M+Na-2H]- 336.00787 174.4
[M]+ 315.03265 172.7
[M]- 315.03375 172.7
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