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]+ 122.04120 118.7
[M+Na]+ 144.02314 126.5
[M-H]- 120.02664 118.1
[M+NH4]+ 139.06774 141.3
[M+K]+ 159.99708 127.1
[M+H-H2O]+ 104.03118 112.3
[M+HCOO]- 166.03212 142.2
[M+CH3COO]- 180.04777 175.2
[M+Na-2H]- 142.00859 124.0
[M]+ 121.03337 116.5
[M]- 121.03447 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