CID 86041503

849607-28-9

Structural Information

Molecular Formula
C11H6BrF3N2
SMILES
C#CC1=CC(=CC(=C1)CBr)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C11H6BrF3N2/c1-2-7-3-8(6-12)5-9(4-7)10(16-17-10)11(13,14)15/h1,3-5H,6H2
InChIKey
IMMNPEZFIPFUHW-UHFFFAOYSA-N
Compound name
3-[3-(bromomethyl)-5-ethynylphenyl]-3-(trifluoromethyl)diazirine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.96664 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.97392 153.8
[M+Na]+ 324.95586 174.1
[M-H]- 300.95936 156.6
[M+NH4]+ 320.00046 167.4
[M+K]+ 340.92980 158.2
[M+H-H2O]+ 284.96390 147.0
[M+HCOO]- 346.96484 168.9
[M+CH3COO]- 360.98049 206.9
[M+Na-2H]- 322.94131 161.4
[M]+ 301.96609 166.5
[M]- 301.96719 166.5
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.