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

103
Patents

195.0354 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04268 137.9
[M+Na]+ 218.02462 147.4
[M-H]- 194.02812 143.7
[M+NH4]+ 213.06922 158.7
[M+K]+ 233.99856 145.0
[M+H-H2O]+ 178.03266 131.7
[M+HCOO]- 240.03360 160.4
[M+CH3COO]- 254.04925 186.5
[M+Na-2H]- 216.01007 142.3
[M]+ 195.03485 143.2
[M]- 195.03595 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