CID 2410977

2-(2,5-dibromobenzenesulfonyl)acetonitrile

Structural Information

Molecular Formula
C8H5Br2NO2S
SMILES
C1=CC(=C(C=C1Br)S(=O)(=O)CC#N)Br
InChI
InChI=1S/C8H5Br2NO2S/c9-6-1-2-7(10)8(5-6)14(12,13)4-3-11/h1-2,5H,4H2
InChIKey
DBSWBTAIYOYELD-UHFFFAOYSA-N
Compound name
2-(2,5-dibromophenyl)sulfonylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.84076 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.84804 131.7
[M+Na]+ 359.82998 146.2
[M-H]- 335.83348 136.9
[M+NH4]+ 354.87458 148.7
[M+K]+ 375.80392 130.1
[M+H-H2O]+ 319.83802 133.8
[M+HCOO]- 381.83896 145.5
[M+CH3COO]- 395.85461 213.8
[M+Na-2H]- 357.81543 138.6
[M]+ 336.84021 160.6
[M]- 336.84131 160.6
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.