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

113
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 126.1
[M+Na]+ 193.98464 136.7
[M-H]- 169.98814 129.5
[M+NH4]+ 189.02924 147.9
[M+K]+ 209.95858 133.0
[M+H-H2O]+ 153.99268 118.7
[M+HCOO]- 215.99362 146.7
[M+CH3COO]- 230.00927 181.9
[M+Na-2H]- 191.97009 130.3
[M]+ 170.99487 125.6
[M]- 170.99597 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