CID 3446491

480439-40-5

Structural Information

Molecular Formula
C12H15Br2ClO4S
SMILES
COC1=C(C=C(C(=C1)CBr)OCCCS(=O)(=O)Cl)CBr
InChI
InChI=1S/C12H15Br2ClO4S/c1-18-11-5-10(8-14)12(6-9(11)7-13)19-3-2-4-20(15,16)17/h5-6H,2-4,7-8H2,1H3
InChIKey
ZIZASAIDVAPLAY-UHFFFAOYSA-N
Compound name
3-[2,5-bis(bromomethyl)-4-methoxyphenoxy]propane-1-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

447.87463 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.88191 156.6
[M+Na]+ 470.86385 169.0
[M-H]- 446.86735 163.8
[M+NH4]+ 465.90845 172.9
[M+K]+ 486.83779 151.2
[M+H-H2O]+ 430.87189 165.0
[M+HCOO]- 492.87283 164.6
[M+CH3COO]- 506.88848 220.0
[M+Na-2H]- 468.84930 161.7
[M]+ 447.87408 197.9
[M]- 447.87518 197.9
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