CID 91880746

3-bromo-5-(methylsulfanyl)benzonitrile

Structural Information

Molecular Formula
C8H6BrNS
SMILES
CSC1=CC(=CC(=C1)C#N)Br
InChI
InChI=1S/C8H6BrNS/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3
InChIKey
MMCOQWZRPLXUAO-UHFFFAOYSA-N
Compound name
3-bromo-5-methylsulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

226.94043 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.94771 131.4
[M+Na]+ 249.92965 146.9
[M-H]- 225.93315 137.5
[M+NH4]+ 244.97425 152.4
[M+K]+ 265.90359 135.1
[M+H-H2O]+ 209.93769 125.7
[M+HCOO]- 271.93863 148.1
[M+CH3COO]- 285.95428 197.4
[M+Na-2H]- 247.91510 137.3
[M]+ 226.93988 145.8
[M]- 226.94098 145.8
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