CID 297245

55039-44-6

Structural Information

Molecular Formula
C13H9BrO4S
SMILES
CC1=C2C3=CC=CC=C3C(=O)C2=C(OS1(=O)=O)CBr
InChI
InChI=1S/C13H9BrO4S/c1-7-11-8-4-2-3-5-9(8)13(15)12(11)10(6-14)18-19(7,16)17/h2-5H,6H2,1H3
InChIKey
RUGGDSLNLDLGRK-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-4-methyl-3,3-dioxoindeno[1,2-d]oxathiin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.9405 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.94778 155.4
[M+Na]+ 362.92972 171.7
[M-H]- 338.93322 165.5
[M+NH4]+ 357.97432 178.7
[M+K]+ 378.90366 161.1
[M+H-H2O]+ 322.93776 157.9
[M+HCOO]- 384.93870 171.2
[M+CH3COO]- 398.95435 171.8
[M+Na-2H]- 360.91517 162.5
[M]+ 339.93995 181.3
[M]- 339.94105 181.3
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

No patent data available for this compound.