CID 16413844

331461-47-3

Structural Information

Molecular Formula
C16H13BrO5S
SMILES
COC(=O)/C=C\C1=CC=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H13BrO5S/c1-21-16(18)11-4-12-2-7-14(8-3-12)22-23(19,20)15-9-5-13(17)6-10-15/h2-11H,1H3/b11-4-
InChIKey
YEAQXSOWIZUPJJ-WCIBSUBMSA-N
Compound name
methyl (Z)-3-[4-(4-bromophenyl)sulfonyloxyphenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.9667 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.97398 171.6
[M+Na]+ 418.95592 182.8
[M-H]- 394.95942 181.0
[M+NH4]+ 414.00052 187.1
[M+K]+ 434.92986 170.8
[M+H-H2O]+ 378.96396 170.6
[M+HCOO]- 440.96490 187.3
[M+CH3COO]- 454.98055 209.6
[M+Na-2H]- 416.94137 176.3
[M]+ 395.96615 195.7
[M]- 395.96725 195.7
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.