CID 86720295

1262408-03-6

Structural Information

Molecular Formula
C13H16ClNO4S
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)S(=O)(=O)Cl
InChI
InChI=1S/C13H16ClNO4S/c1-13(2,3)19-12(16)15-7-9-4-5-11(20(14,17)18)6-10(9)8-15/h4-6H,7-8H2,1-3H3
InChIKey
REHPKVNYAMKBSI-UHFFFAOYSA-N
Compound name
tert-butyl 5-chlorosulfonyl-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

317.04886 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05614 171.1
[M+Na]+ 340.03808 181.0
[M+NH4]+ 335.08268 177.5
[M+K]+ 356.01202 176.7
[M-H]- 316.04158 169.6
[M+Na-2H]- 338.02353 173.4
[M]+ 317.04831 172.7
[M]- 317.04941 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