CID 137942274

1-iodo-3-(3,3,3-trifluoropropyl)bicyclo[1.1.1]pentane

Structural Information

Molecular Formula
C8H10F3I
SMILES
C1C2(CC1(C2)I)CCC(F)(F)F
InChI
InChI=1S/C8H10F3I/c9-8(10,11)2-1-6-3-7(12,4-6)5-6/h1-5H2
InChIKey
FTSYIOSESMUYHZ-UHFFFAOYSA-N
Compound name
1-iodo-3-(3,3,3-trifluoropropyl)bicyclo[1.1.1]pentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.97794 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.98522 156.4
[M+Na]+ 312.96716 156.9
[M-H]- 288.97066 152.4
[M+NH4]+ 308.01176 159.9
[M+K]+ 328.94110 164.8
[M+H-H2O]+ 272.97520 141.4
[M+HCOO]- 334.97614 163.3
[M+CH3COO]- 348.99179 215.4
[M+Na-2H]- 310.95261 154.1
[M]+ 289.97739 175.1
[M]- 289.97849 175.1
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

No patent data available for this compound.