CID 11674013

3-(4-iodophenyl)-3-(trifluoromethyl)-3h-diazirine

Structural Information

Molecular Formula
C8H4F3IN2
SMILES
C1=CC(=CC=C1C2(N=N2)C(F)(F)F)I
InChI
InChI=1S/C8H4F3IN2/c9-8(10,11)7(13-14-7)5-1-3-6(12)4-2-5/h1-4H
InChIKey
QMYGXRDNWWFSMS-UHFFFAOYSA-N
Compound name
3-(4-iodophenyl)-3-(trifluoromethyl)diazirine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
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

literature stripe

Patent stripe

patents stripe