CID 10560524

40274-29-1

Structural Information

Molecular Formula
C9H6BrF
SMILES
C1=CC(=CC=C1C#CCBr)F
InChI
InChI=1S/C9H6BrF/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,7H2
InChIKey
PUSYURWHOHXATJ-UHFFFAOYSA-N
Compound name
1-(3-bromoprop-1-ynyl)-4-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

211.96368 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.97096 133.3
[M+Na]+ 234.95290 147.8
[M-H]- 210.95640 136.0
[M+NH4]+ 229.99750 153.6
[M+K]+ 250.92684 135.0
[M+H-H2O]+ 194.96094 127.4
[M+HCOO]- 256.96188 151.4
[M+CH3COO]- 270.97753 190.8
[M+Na-2H]- 232.93835 140.5
[M]+ 211.96313 143.6
[M]- 211.96423 143.6
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