CID 71756337

1,1,1-trifluoro-2-(isocyanatomethoxy)ethane

Structural Information

Molecular Formula
C4H4F3NO2
SMILES
C(C(F)(F)F)OCN=C=O
InChI
InChI=1S/C4H4F3NO2/c5-4(6,7)1-10-3-8-2-9/h1,3H2
InChIKey
KCLRGAMHHITBSC-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-2-(isocyanatomethoxy)ethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

155.01941 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.02669 123.4
[M+Na]+ 178.00863 132.2
[M-H]- 154.01213 121.5
[M+NH4]+ 173.05323 144.8
[M+K]+ 193.98257 132.2
[M+H-H2O]+ 138.01667 116.3
[M+HCOO]- 200.01761 146.5
[M+CH3COO]- 214.03326 178.0
[M+Na-2H]- 175.99408 131.3
[M]+ 155.01886 122.1
[M]- 155.01996 122.2
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