CID 86277446

(r)-1-(trifluoromethyl)ethylisocyanate

Structural Information

Molecular Formula
C4H4F3NO
SMILES
C[C@H](C(F)(F)F)N=C=O
InChI
InChI=1S/C4H4F3NO/c1-3(8-2-9)4(5,6)7/h3H,1H3/t3-/m1/s1
InChIKey
MLFOVJOEMUMSNN-GSVOUGTGSA-N
Compound name
(2R)-1,1,1-trifluoro-2-isocyanatopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

139.0245 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.03178 130.3
[M+Na]+ 162.01372 137.2
[M+NH4]+ 157.05832 135.4
[M+K]+ 177.98766 133.3
[M-H]- 138.01722 125.3
[M+Na-2H]- 159.99917 132.3
[M]+ 139.02395 129.3
[M]- 139.02505 129.3
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.