CID 15650508

2-fluorobenzoyl isothiocyanate

Structural Information

Molecular Formula
C8H4FNOS
SMILES
C1=CC=C(C(=C1)C(=O)N=C=S)F
InChI
InChI=1S/C8H4FNOS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-4H
InChIKey
SPRXMLIDSAYUFL-UHFFFAOYSA-N
Compound name
2-fluorobenzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

180.99976 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.00704 132.3
[M+Na]+ 203.98898 141.5
[M-H]- 179.99248 136.6
[M+NH4]+ 199.03358 153.3
[M+K]+ 219.96292 138.3
[M+H-H2O]+ 163.99702 125.4
[M+HCOO]- 225.99796 153.0
[M+CH3COO]- 240.01361 182.2
[M+Na-2H]- 201.97443 136.0
[M]+ 180.99921 132.9
[M]- 181.00031 132.9
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