CID 2733477

Trifluoroacetylisocyanate

Structural Information

Molecular Formula
C3F3NO2
SMILES
C(=NC(=O)C(F)(F)F)=O
InChI
InChI=1S/C3F3NO2/c4-3(5,6)2(9)7-1-8
InChIKey
GDCXCDOQEWMQSO-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroacetyl isocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

138.98811 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.99539 117.3
[M+Na]+ 161.97733 126.7
[M-H]- 137.98083 115.8
[M+NH4]+ 157.02193 139.3
[M+K]+ 177.95127 126.9
[M+H-H2O]+ 121.98537 110.6
[M+HCOO]- 183.98631 140.0
[M+CH3COO]- 198.00196 174.0
[M+Na-2H]- 159.96278 124.6
[M]+ 138.98756 114.2
[M]- 138.98866 114.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe