CID 63227945

1,1,1-trifluoro-3-isocyanatopropane

Structural Information

Molecular Formula
C4H4F3NO
SMILES
C(CN=C=O)C(F)(F)F
InChI
InChI=1S/C4H4F3NO/c5-4(6,7)1-2-8-3-9/h1-2H2
InChIKey
QGGBAGWEUXSTGO-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-3-isocyanatopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 120.5
[M+Na]+ 162.01372 129.4
[M-H]- 138.01722 118.7
[M+NH4]+ 157.05832 142.6
[M+K]+ 177.98766 129.0
[M+H-H2O]+ 122.02176 113.6
[M+HCOO]- 184.02270 143.4
[M+CH3COO]- 198.03835 176.0
[M+Na-2H]- 159.99917 128.3
[M]+ 139.02395 117.8
[M]- 139.02505 117.8
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