CID 86277446

2249515-57-7

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

2
Patents

139.0245 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.031776 120.6
[M+Na]+ 162.013718 129.3
[M-H]- 138.017224 118.9
[M+NH4]+ 157.058323 142.7
[M+K]+ 177.987658 129.3
[M+H-H2O]+ 122.021760 113.8
[M+HCOO]- 184.022701 142.5
[M+CH3COO]- 198.038351 176.8
[M+Na-2H]- 159.999166 127.2
[M]+ 139.02395142 117.2
[M]- 139.02504858 117.2
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