CID 70832657

1134395-17-7

Structural Information

Molecular Formula
C10H7F3N2O
SMILES
CC(=O)C1=CC=C(C=C1)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C10H7F3N2O/c1-6(16)7-2-4-8(5-3-7)9(14-15-9)10(11,12)13/h2-5H,1H3
InChIKey
CYJMBCIRKFTBLI-UHFFFAOYSA-N
Compound name
1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

228.05104 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05832 146.5
[M+Na]+ 251.04026 158.4
[M-H]- 227.04376 148.3
[M+NH4]+ 246.08486 159.1
[M+K]+ 267.01420 154.8
[M+H-H2O]+ 211.04830 137.0
[M+HCOO]- 273.04924 164.7
[M+CH3COO]- 287.06489 191.4
[M+Na-2H]- 249.02571 153.4
[M]+ 228.05049 147.1
[M]- 228.05159 147.1
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