CID 165940914

2703779-22-8

Structural Information

Molecular Formula
C9H9BrO3S
SMILES
COC1=C(C=CC2=C1CCS2(=O)=O)Br
InChI
InChI=1S/C9H9BrO3S/c1-13-9-6-4-5-14(11,12)8(6)3-2-7(9)10/h2-3H,4-5H2,1H3
InChIKey
YHTGTAVTFLZMCO-UHFFFAOYSA-N
Compound name
5-bromo-4-methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

275.9456 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.95288 140.5
[M+Na]+ 298.93482 155.8
[M-H]- 274.93832 149.0
[M+NH4]+ 293.97942 166.3
[M+K]+ 314.90876 144.7
[M+H-H2O]+ 258.94286 143.1
[M+HCOO]- 320.94380 158.2
[M+CH3COO]- 334.95945 190.4
[M+Na-2H]- 296.92027 147.0
[M]+ 275.94505 164.1
[M]- 275.94615 164.1
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