CID 123452

35923-79-6

Structural Information

Molecular Formula
C7F5NS
SMILES
C(=NC1=C(C(=C(C(=C1F)F)F)F)F)=S
InChI
InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
InChIKey
NGNKMRBGZPDABE-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

144
Patents

224.96716 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.97444 131.9
[M+Na]+ 247.95638 145.0
[M-H]- 223.95988 132.0
[M+NH4]+ 243.00098 151.9
[M+K]+ 263.93032 140.0
[M+H-H2O]+ 207.96442 122.2
[M+HCOO]- 269.96536 149.0
[M+CH3COO]- 283.98101 193.9
[M+Na-2H]- 245.94183 132.4
[M]+ 224.96661 128.9
[M]- 224.96771 128.9
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