CID 14206109

3-(isothiocyanatomethyl)-4-methoxy-1h-indole

Structural Information

Molecular Formula
C11H10N2OS
SMILES
COC1=CC=CC2=C1C(=CN2)CN=C=S
InChI
InChI=1S/C11H10N2OS/c1-14-10-4-2-3-9-11(10)8(6-13-9)5-12-7-15/h2-4,6,13H,5H2,1H3
InChIKey
IMQUXUBOZWPMFX-UHFFFAOYSA-N
Compound name
3-(isothiocyanatomethyl)-4-methoxy-1H-indole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

44
Patents

218.05139 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.05867 144.7
[M+Na]+ 241.04061 155.9
[M-H]- 217.04411 149.0
[M+NH4]+ 236.08521 165.8
[M+K]+ 257.01455 151.0
[M+H-H2O]+ 201.04865 138.7
[M+HCOO]- 263.04959 166.0
[M+CH3COO]- 277.06524 187.6
[M+Na-2H]- 239.02606 149.5
[M]+ 218.05084 149.4
[M]- 218.05194 149.4
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

No patent data available for this compound.