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]+ 231.92264 128.6
[M+Na]+ 253.90458 145.0
[M-H]- 229.90808 133.8
[M+NH4]+ 248.94918 149.5
[M+K]+ 269.87852 133.1
[M+H-H2O]+ 213.91262 122.3
[M+HCOO]- 275.91356 144.6
[M+CH3COO]- 289.92921 198.1
[M+Na-2H]- 251.89003 133.8
[M]+ 230.91481 141.9
[M]- 230.91591 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.