CID 11245700

2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate

Structural Information

Molecular Formula
C16H21NO5S2
SMILES
C1CCCC(CC1)CC2=CC3=C(S2(=O)=O)C=C(C=C3)OS(=O)(=O)N
InChI
InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
InChIKey
BIASYWBGUYOWJR-UHFFFAOYSA-N
Compound name
[2-(cycloheptylmethyl)-1,1-dioxo-1-benzothiophen-6-yl] sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

371.08612 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.09340 188.6
[M+Na]+ 394.07534 193.0
[M-H]- 370.07884 195.1
[M+NH4]+ 389.11994 203.7
[M+K]+ 410.04928 192.8
[M+H-H2O]+ 354.08338 183.6
[M+HCOO]- 416.08432 197.7
[M+CH3COO]- 430.09997 210.1
[M+Na-2H]- 392.06079 189.4
[M]+ 371.08557 187.3
[M]- 371.08667 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe