CID 85869382

2-butanol, 1-bromo-4-(phenylsulfonyl)-

Structural Information

Molecular Formula
C10H13BrO3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CCC(CBr)O
InChI
InChI=1S/C10H13BrO3S/c11-8-9(12)6-7-15(13,14)10-4-2-1-3-5-10/h1-5,9,12H,6-8H2
InChIKey
DSDUBIRTJYRFCW-UHFFFAOYSA-N
Compound name
4-(benzenesulfonyl)-1-bromobutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.97687 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.98415 148.7
[M+Na]+ 314.96609 159.2
[M-H]- 290.96959 153.6
[M+NH4]+ 310.01069 167.7
[M+K]+ 330.94003 147.1
[M+H-H2O]+ 274.97413 149.1
[M+HCOO]- 336.97507 162.7
[M+CH3COO]- 350.99072 191.1
[M+Na-2H]- 312.95154 154.1
[M]+ 291.97632 169.5
[M]- 291.97742 169.5
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.