CID 598621

2,5-difluorophenyl isothiocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
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

No literature data available for this compound.

Patent stripe

patents stripe