CID 145422

3,5-dimethoxyphenyl isothiocyanate

Structural Information

Molecular Formula
C9H9NO2S
SMILES
COC1=CC(=CC(=C1)N=C=S)OC
InChI
InChI=1S/C9H9NO2S/c1-11-8-3-7(10-6-13)4-9(5-8)12-2/h3-5H,1-2H3
InChIKey
FKUHOOASBHTEQY-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3,5-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

195.0354 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 137.9
[M+Na]+ 218.024618 147.4
[M-H]- 194.028124 143.7
[M+NH4]+ 213.069223 158.7
[M+K]+ 233.998558 145.0
[M+H-H2O]+ 178.032660 131.7
[M+HCOO]- 240.033601 160.4
[M+CH3COO]- 254.049251 186.5
[M+Na-2H]- 216.010066 142.3
[M]+ 195.03485142 143.2
[M]- 195.03594858 143.2
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