CID 54560693

4-(pentafluorosulfanyl)phenyl isocyanate

Structural Information

Molecular Formula
C7H4F5NOS
SMILES
C1=CC(=CC=C1N=C=O)S(F)(F)(F)(F)F
InChI
InChI=1S/C7H4F5NOS/c8-15(9,10,11,12)7-3-1-6(2-4-7)13-5-14/h1-4H
InChIKey
ZQIFUGCBLHVOBX-UHFFFAOYSA-N
Compound name
pentafluoro-(4-isocyanatophenyl)-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

244.99338 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.00066 133.9
[M+Na]+ 267.98260 144.9
[M-H]- 243.98610 133.4
[M+NH4]+ 263.02720 152.5
[M+K]+ 283.95654 140.8
[M+H-H2O]+ 227.99064 124.5
[M+HCOO]- 289.99158 150.5
[M+CH3COO]- 304.00723 192.3
[M+Na-2H]- 265.96805 136.0
[M]+ 244.99283 130.2
[M]- 244.99393 130.2
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