CID 84762126

1,1-difluoro-3-isocyanatopropane

Structural Information

Molecular Formula
C4H5F2NO
SMILES
C(CN=C=O)C(F)F
InChI
InChI=1S/C4H5F2NO/c5-4(6)1-2-7-3-8/h4H,1-2H2
InChIKey
XXTZXRHKXLYZTE-UHFFFAOYSA-N
Compound name
1,1-difluoro-3-isocyanatopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

121.03392 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.041196 118.2
[M+Na]+ 144.023138 126.3
[M-H]- 120.026644 117.6
[M+NH4]+ 139.067743 140.9
[M+K]+ 159.997078 126.4
[M+H-H2O]+ 104.031180 111.7
[M+HCOO]- 166.032121 142.8
[M+CH3COO]- 180.047771 174.4
[M+Na-2H]- 142.008586 124.8
[M]+ 121.03337142 116.8
[M]- 121.03446858 116.8
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

No patent data available for this compound.