CID 613538

126891-45-0

Structural Information

Molecular Formula
C8H6BrNO2S
SMILES
C1=CC(=CC=C1S(=O)(=O)CC#N)Br
InChI
InChI=1S/C8H6BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
InChIKey
KSKSEVVFIOHIAT-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)sulfonylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

258.93027 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.93755 133.6
[M+Na]+ 281.91949 137.1
[M+NH4]+ 276.96409 135.6
[M+K]+ 297.89343 133.7
[M-H]- 257.92299 127.5
[M+Na-2H]- 279.90494 135.7
[M]+ 258.92972 131.0
[M]- 258.93082 131.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe