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

119
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

No literature data available for this compound.

Patent stripe

patents stripe