CID 10678231

1,1,1-trifluoro-2-isocyanatoethane

Structural Information

Molecular Formula
C3H2F3NO
SMILES
C(C(F)(F)F)N=C=O
InChI
InChI=1S/C3H2F3NO/c4-3(5,6)1-7-2-8/h1H2
InChIKey
YQOWUQLKOIACGC-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-2-isocyanatoethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

245
Patents

125.00885 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.01613 115.7
[M+Na]+ 147.99807 125.0
[M-H]- 124.00157 114.1
[M+NH4]+ 143.04267 138.4
[M+K]+ 163.97201 124.9
[M+H-H2O]+ 108.00611 109.1
[M+HCOO]- 170.00705 139.0
[M+CH3COO]- 184.02270 172.9
[M+Na-2H]- 145.98352 124.1
[M]+ 125.00830 112.7
[M]- 125.00940 112.7
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