CID 125489589

1608496-47-4

Structural Information

Molecular Formula
C9H5F3N2O
SMILES
C1=CC(=CC(=C1)C2(N=N2)C(F)(F)F)C=O
InChI
InChI=1S/C9H5F3N2O/c10-9(11,12)8(13-14-8)7-3-1-2-6(4-7)5-15/h1-5H
InChIKey
DXMLUGBRSUVWEU-UHFFFAOYSA-N
Compound name
3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.0354 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.04268 143.5
[M+Na]+ 237.02462 156.0
[M-H]- 213.02812 145.3
[M+NH4]+ 232.06922 156.6
[M+K]+ 252.99856 152.2
[M+H-H2O]+ 197.03266 133.9
[M+HCOO]- 259.03360 162.8
[M+CH3COO]- 273.04925 187.7
[M+Na-2H]- 235.01007 151.8
[M]+ 214.03485 144.2
[M]- 214.03595 144.2
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.