CID 123866

Tfmipda

Structural Information

Molecular Formula
C8H4F3IN2
SMILES
C1=CC(=CC(=C1)I)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C8H4F3IN2/c9-8(10,11)7(13-14-7)5-2-1-3-6(12)4-5/h1-4H
InChIKey
GWDYFACLJZJKIB-UHFFFAOYSA-N
Compound name
3-(3-iodophenyl)-3-(trifluoromethyl)diazirine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

79
References

47
Patents

311.93713 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.94441 142.5
[M+Na]+ 334.92635 147.9
[M-H]- 310.92985 137.6
[M+NH4]+ 329.97095 151.7
[M+K]+ 350.90029 150.0
[M+H-H2O]+ 294.93439 129.8
[M+HCOO]- 356.93533 157.0
[M+CH3COO]- 370.95098 194.5
[M+Na-2H]- 332.91180 139.9
[M]+ 311.93658 139.9
[M]- 311.93768 139.9
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.