CID 140856

3,4-dimethoxyphenethyl isothiocyanate

Structural Information

Molecular Formula
C11H13NO2S
SMILES
COC1=C(C=C(C=C1)CCN=C=S)OC
InChI
InChI=1S/C11H13NO2S/c1-13-10-4-3-9(5-6-12-8-15)7-11(10)14-2/h3-4,7H,5-6H2,1-2H3
InChIKey
GHYFLDWHIVKQLS-UHFFFAOYSA-N
Compound name
4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

223.0667 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07398 146.9
[M+Na]+ 246.05592 155.5
[M-H]- 222.05942 152.3
[M+NH4]+ 241.10052 166.6
[M+K]+ 262.02986 152.6
[M+H-H2O]+ 206.06396 140.3
[M+HCOO]- 268.06490 168.8
[M+CH3COO]- 282.08055 192.5
[M+Na-2H]- 244.04137 150.3
[M]+ 223.06615 152.9
[M]- 223.06725 152.9
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