CID 737165

5-chloro-2-methoxyphenyl isothiocyanate

Structural Information

Molecular Formula
C8H6ClNOS
SMILES
COC1=C(C=C(C=C1)Cl)N=C=S
InChI
InChI=1S/C8H6ClNOS/c1-11-8-3-2-6(9)4-7(8)10-5-12/h2-4H,1H3
InChIKey
WGLDKQQXEWPFAR-UHFFFAOYSA-N
Compound name
4-chloro-2-isothiocyanato-1-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

198.98586 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.99314 138.9
[M+Na]+ 221.97508 152.9
[M+NH4]+ 217.01968 148.6
[M+K]+ 237.94902 143.0
[M-H]- 197.97858 142.4
[M+Na-2H]- 219.96053 146.2
[M]+ 198.98531 142.7
[M]- 198.98641 142.7
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