CID 244968

4'-bromophenacyl thiocyanate

Structural Information

Molecular Formula
C9H6BrNOS
SMILES
C1=CC(=CC=C1C(=O)CSC#N)Br
InChI
InChI=1S/C9H6BrNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2
InChIKey
PIXLLQKMZXDTOU-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

54
Patents

254.93535 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.942626 140.1
[M+Na]+ 277.924568 154.2
[M-H]- 253.928074 145.6
[M+NH4]+ 272.969173 159.5
[M+K]+ 293.898508 142.3
[M+H-H2O]+ 237.932610 133.8
[M+HCOO]- 299.933551 155.8
[M+CH3COO]- 313.949201 200.6
[M+Na-2H]- 275.910016 144.8
[M]+ 254.93480142 154.3
[M]- 254.93589858 154.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe