CID 20153703

1,1-difluoro-2-isocyanatopropane

Structural Information

Molecular Formula
C4H5F2NO
SMILES
CC(C(F)F)N=C=O
InChI
InChI=1S/C4H5F2NO/c1-3(4(5)6)7-2-8/h3-4H,1H3
InChIKey
CALYRIKEOPMWSW-UHFFFAOYSA-N
Compound name
1,1-difluoro-2-isocyanatopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

121.03392 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.041196 118.7
[M+Na]+ 144.023138 126.5
[M-H]- 120.026644 118.1
[M+NH4]+ 139.067743 141.3
[M+K]+ 159.997078 127.1
[M+H-H2O]+ 104.031180 112.3
[M+HCOO]- 166.032121 142.2
[M+CH3COO]- 180.047771 175.2
[M+Na-2H]- 142.008586 124.0
[M]+ 121.03337142 116.5
[M]- 121.03446858 116.5
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