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

12
Patents

209.05106 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.058336 142.4
[M+Na]+ 232.040278 151.4
[M-H]- 208.043784 148.0
[M+NH4]+ 227.084883 162.7
[M+K]+ 248.014218 148.8
[M+H-H2O]+ 192.048320 136.0
[M+HCOO]- 254.049261 164.6
[M+CH3COO]- 268.064911 189.5
[M+Na-2H]- 230.025726 146.3
[M]+ 209.05051142 148.1
[M]- 209.05160858 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