CID 177747117

Ebc-6726080

Structural Information

Molecular Formula
C10H8BrF3N2
SMILES
C1=CC(=CC=C1CCBr)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C10H8BrF3N2/c11-6-5-7-1-3-8(4-2-7)9(15-16-9)10(12,13)14/h1-4H,5-6H2
InChIKey
FASAVLWGAKNBLL-UHFFFAOYSA-N
Compound name
3-[4-(2-bromoethyl)phenyl]-3-(trifluoromethyl)diazirine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.9823 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.98958 156.2
[M+Na]+ 314.97152 171.1
[M-H]- 290.97502 160.5
[M+NH4]+ 310.01612 170.6
[M+K]+ 330.94546 158.8
[M+H-H2O]+ 274.97956 153.1
[M+HCOO]- 336.98050 173.0
[M+CH3COO]- 350.99615 198.7
[M+Na-2H]- 312.95697 164.8
[M]+ 291.98175 174.5
[M]- 291.98285 174.5
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.