CID 71433172

1379309-82-6

Structural Information

Molecular Formula
C8H6BrNO2S
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)Br)C#N
InChI
InChI=1S/C8H6BrNO2S/c1-13(11,12)8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
InChIKey
JMWPOMUBCLADSB-UHFFFAOYSA-N
Compound name
5-bromo-2-methylsulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
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 132.6
[M+Na]+ 281.91949 136.4
[M+NH4]+ 276.96409 134.7
[M+K]+ 297.89343 133.2
[M-H]- 257.92299 126.6
[M+Na-2H]- 279.90494 134.6
[M]+ 258.92972 130.1
[M]- 258.93082 130.1
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