CID 14206111

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

Structural Information

Molecular Formula
C11H10N2OS
SMILES
CON1C=C(C2=CC=CC=C21)CN=C=S
InChI
InChI=1S/C11H10N2OS/c1-14-13-7-9(6-12-8-15)10-4-2-3-5-11(10)13/h2-5,7H,6H2,1H3
InChIKey
FLURSKCCKANNKS-UHFFFAOYSA-N
Compound name
3-(isothiocyanatomethyl)-1-methoxyindole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

218.05139 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.058666 144.7
[M+Na]+ 241.040608 156.3
[M-H]- 217.044114 150.4
[M+NH4]+ 236.085213 166.4
[M+K]+ 257.014548 152.3
[M+H-H2O]+ 201.048650 138.3
[M+HCOO]- 263.049591 167.5
[M+CH3COO]- 277.065241 190.2
[M+Na-2H]- 239.026056 149.8
[M]+ 218.05084142 151.1
[M]- 218.05193858 151.1
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