CID 518879

2,4-difluorophenyl isothiocyanate

Structural Information

Molecular Formula
C7H3F2NS
SMILES
C1=CC(=C(C=C1F)F)N=C=S
InChI
InChI=1S/C7H3F2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKey
ABGGPKIFVAIRGU-UHFFFAOYSA-N
Compound name
2,4-difluoro-1-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

218
Patents

170.99542 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.00270 132.6
[M+Na]+ 193.98464 144.1
[M+NH4]+ 189.02924 140.8
[M+K]+ 209.95858 135.2
[M-H]- 169.98814 133.4
[M+Na-2H]- 191.97009 138.7
[M]+ 170.99487 134.7
[M]- 170.99597 134.7
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