CID 107532772

2-bromo-3-fluoro-4-sulfanylbenzonitrile

Structural Information

Molecular Formula
C7H3BrFNS
SMILES
C1=CC(=C(C(=C1C#N)Br)F)S
InChI
InChI=1S/C7H3BrFNS/c8-6-4(3-10)1-2-5(11)7(6)9/h1-2,11H
InChIKey
YZYBNFILVFSCTG-UHFFFAOYSA-N
Compound name
2-bromo-3-fluoro-4-sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.91536 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.922636 128.6
[M+Na]+ 253.904578 145.0
[M-H]- 229.908084 133.8
[M+NH4]+ 248.949183 149.5
[M+K]+ 269.878518 133.1
[M+H-H2O]+ 213.912620 122.3
[M+HCOO]- 275.913561 144.6
[M+CH3COO]- 289.929211 198.1
[M+Na-2H]- 251.890026 133.8
[M]+ 230.91481142 141.9
[M]- 230.91590858 141.9
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.