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

47
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

literature stripe

Patent stripe

patents stripe