CID 4031601

2,6-difluorophenyl isothiocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

381
Patents

170.99542 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.002696 126.1
[M+Na]+ 193.984638 136.7
[M-H]- 169.988144 129.5
[M+NH4]+ 189.029243 147.9
[M+K]+ 209.958578 133.0
[M+H-H2O]+ 153.992680 118.7
[M+HCOO]- 215.993621 146.7
[M+CH3COO]- 230.009271 181.9
[M+Na-2H]- 191.970086 130.3
[M]+ 170.99487142 125.6
[M]- 170.99596858 125.6
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