CID 10826496

3-(4-(bromomethyl)phenyl)-3-(trifluoromethyl)-3h-diazirine

Structural Information

Molecular Formula
C9H6BrF3N2
SMILES
C1=CC(=CC=C1CBr)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C9H6BrF3N2/c10-5-6-1-3-7(4-2-6)8(14-15-8)9(11,12)13/h1-4H,5H2
InChIKey
BCFUQXOZHPIAPS-UHFFFAOYSA-N
Compound name
3-[4-(bromomethyl)phenyl]-3-(trifluoromethyl)diazirine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

277.96664 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.97392 152.0
[M+Na]+ 300.95586 167.3
[M-H]- 276.95936 156.5
[M+NH4]+ 296.00046 166.9
[M+K]+ 316.92980 155.2
[M+H-H2O]+ 260.96390 149.1
[M+HCOO]- 322.96484 169.1
[M+CH3COO]- 336.98049 196.0
[M+Na-2H]- 298.94131 161.1
[M]+ 277.96609 170.0
[M]- 277.96719 170.0
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

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