CID 9992849

1-iodo-3-(trifluoromethyl)bicyclo[1.1.1]pentane

Structural Information

Molecular Formula
C6H6F3I
SMILES
C1C2(CC1(C2)I)C(F)(F)F
InChI
InChI=1S/C6H6F3I/c7-6(8,9)4-1-5(10,2-4)3-4/h1-3H2
InChIKey
HUDKTQZFLROHKK-UHFFFAOYSA-N
Compound name
1-iodo-3-(trifluoromethyl)bicyclo[1.1.1]pentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

261.94662 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.95390 147.8
[M+Na]+ 284.93584 149.0
[M-H]- 260.93934 144.2
[M+NH4]+ 279.98044 152.2
[M+K]+ 300.90978 157.3
[M+H-H2O]+ 244.94388 133.3
[M+HCOO]- 306.94482 155.3
[M+CH3COO]- 320.96047 211.3
[M+Na-2H]- 282.92129 146.5
[M]+ 261.94607 166.1
[M]- 261.94717 166.1
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

patents stripe