CID 3057443

74038-93-0

Structural Information

Molecular Formula
C11H12BrClO3S
SMILES
C1C(C(C2=CC=CC=C21)OS(=O)OCCCl)Br
InChI
InChI=1S/C11H12BrClO3S/c12-10-7-8-3-1-2-4-9(8)11(10)16-17(14)15-6-5-13/h1-4,10-11H,5-7H2
InChIKey
ZZTIJXZNKUVAGM-UHFFFAOYSA-N
Compound name
(2-bromo-2,3-dihydro-1H-inden-1-yl) 2-chloroethyl sulfite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.9379 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.94518 159.5
[M+Na]+ 360.92712 172.6
[M-H]- 336.93062 167.1
[M+NH4]+ 355.97172 181.6
[M+K]+ 376.90106 160.2
[M+H-H2O]+ 320.93516 161.4
[M+HCOO]- 382.93610 171.0
[M+CH3COO]- 396.95175 200.2
[M+Na-2H]- 358.91257 162.6
[M]+ 337.93735 184.6
[M]- 337.93845 184.6
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.