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]+ 156.026686 123.4
[M+Na]+ 178.008628 132.2
[M-H]- 154.012134 121.5
[M+NH4]+ 173.053233 144.8
[M+K]+ 193.982568 132.2
[M+H-H2O]+ 138.016670 116.3
[M+HCOO]- 200.017611 146.5
[M+CH3COO]- 214.033261 178.0
[M+Na-2H]- 175.994076 131.3
[M]+ 155.01886142 122.2
[M]- 155.01995858 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