CID 74125

Pentafluorophenyl isocyanate

Structural Information

Molecular Formula
C7F5NO
SMILES
C(=NC1=C(C(=C(C(=C1F)F)F)F)F)=O
InChI
InChI=1S/C7F5NO/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
InChIKey
QXLDBWRLZDBVGF-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentafluoro-6-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

248
Patents

208.99 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.99728 130.2
[M+Na]+ 231.97922 143.5
[M-H]- 207.98272 130.4
[M+NH4]+ 227.02382 150.3
[M+K]+ 247.95316 140.1
[M+H-H2O]+ 191.98726 120.6
[M+HCOO]- 253.98820 153.1
[M+CH3COO]- 268.00385 192.2
[M+Na-2H]- 229.96467 133.8
[M]+ 208.98945 126.3
[M]- 208.99055 126.3
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