CID 9780

377-00-4

Structural Information

Molecular Formula
C5H2F7NO
SMILES
C(C(C(C(F)(F)F)(F)F)(F)F)N=C=O
InChI
InChI=1S/C5H2F7NO/c6-3(7,1-13-2-14)4(8,9)5(10,11)12/h1H2
InChIKey
NLGMQMZUOBUPCW-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3-heptafluoro-4-isocyanatobutane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

225.00246 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.00974 135.8
[M+Na]+ 247.99168 145.2
[M-H]- 223.99518 129.1
[M+NH4]+ 243.03628 154.0
[M+K]+ 263.96562 143.7
[M+H-H2O]+ 207.99972 126.1
[M+HCOO]- 270.00066 150.8
[M+CH3COO]- 284.01631 191.7
[M+Na-2H]- 245.97713 142.2
[M]+ 225.00191 126.7
[M]- 225.00301 126.7
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