CID 141939

2,3-dimethoxybenzyl isothiocyanate

Structural Information

Molecular Formula
C10H11NO2S
SMILES
COC1=CC=CC(=C1OC)CN=C=S
InChI
InChI=1S/C10H11NO2S/c1-12-9-5-3-4-8(6-11-7-14)10(9)13-2/h3-5H,6H2,1-2H3
InChIKey
HLXLDIINPAOCAT-UHFFFAOYSA-N
Compound name
1-(isothiocyanatomethyl)-2,3-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

209.05106 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.05834 142.4
[M+Na]+ 232.04028 151.4
[M-H]- 208.04378 148.0
[M+NH4]+ 227.08488 162.7
[M+K]+ 248.01422 148.8
[M+H-H2O]+ 192.04832 136.0
[M+HCOO]- 254.04926 164.6
[M+CH3COO]- 268.06491 189.5
[M+Na-2H]- 230.02573 146.3
[M]+ 209.05051 148.1
[M]- 209.05161 148.1
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