CID 91880746

1595930-26-9

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

4
Patents

226.94043 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.947706 131.4
[M+Na]+ 249.929648 146.9
[M-H]- 225.933154 137.5
[M+NH4]+ 244.974253 152.4
[M+K]+ 265.903588 135.1
[M+H-H2O]+ 209.937690 125.7
[M+HCOO]- 271.938631 148.1
[M+CH3COO]- 285.954281 197.4
[M+Na-2H]- 247.915096 137.3
[M]+ 226.93988142 145.8
[M]- 226.94097858 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