CID 13238010

2-fluoro-4-isothiocyanato-1-methoxybenzene

Structural Information

Molecular Formula
C8H6FNOS
SMILES
COC1=C(C=C(C=C1)N=C=S)F
InChI
InChI=1S/C8H6FNOS/c1-11-8-3-2-6(10-5-12)4-7(8)9/h2-4H,1H3
InChIKey
VQKFGMVWRAHVCT-UHFFFAOYSA-N
Compound name
2-fluoro-4-isothiocyanato-1-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

183.01541 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.022686 132.1
[M+Na]+ 206.004628 142.2
[M-H]- 182.008134 136.7
[M+NH4]+ 201.049233 153.4
[M+K]+ 221.978568 139.1
[M+H-H2O]+ 166.012670 125.3
[M+HCOO]- 228.013611 153.7
[M+CH3COO]- 242.029261 184.1
[M+Na-2H]- 203.990076 136.4
[M]+ 183.01486142 134.5
[M]- 183.01595858 134.5
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