CID 2758400

4-(isothiocyanatomethyl)-1,2-dimethoxybenzene

Structural Information

Molecular Formula
C10H11NO2S
SMILES
COC1=C(C=C(C=C1)CN=C=S)OC
InChI
InChI=1S/C10H11NO2S/c1-12-9-4-3-8(6-11-7-14)5-10(9)13-2/h3-5H,6H2,1-2H3
InChIKey
MTKPIGBIMQONMN-UHFFFAOYSA-N
Compound name
4-(isothiocyanatomethyl)-1,2-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

209.05106 Da
Monoisotopic Mass

2.8
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

literature stripe

Patent stripe

patents stripe