CID 99364

73688-89-8

Structural Information

Molecular Formula
C13H9BCl2O2S
SMILES
B1(OC2=CC(=C(C=C2O1)Cl)Cl)C3=CC=C(C=C3)SC
InChI
InChI=1S/C13H9BCl2O2S/c1-19-9-4-2-8(3-5-9)14-17-12-6-10(15)11(16)7-13(12)18-14/h2-7H,1H3
InChIKey
LOXGENMEUVNPAU-UHFFFAOYSA-N
Compound name
5,6-dichloro-2-(4-methylsulfanylphenyl)-1,3,2-benzodioxaborole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.97934 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.98662 164.8
[M+Na]+ 332.96856 177.2
[M-H]- 308.97206 174.3
[M+NH4]+ 328.01316 182.6
[M+K]+ 348.94250 173.1
[M+H-H2O]+ 292.97660 161.0
[M+HCOO]- 354.97754 172.7
[M+CH3COO]- 368.99319 178.1
[M+Na-2H]- 330.95401 166.9
[M]+ 309.97879 173.2
[M]- 309.97989 173.2
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.