CID 3062382

97874-33-4

Structural Information

Molecular Formula
C18H19NOS
SMILES
CN(CCC1=CC=CC=C1)CC2C3=CC=CC=C3C(=O)S2
InChI
InChI=1S/C18H19NOS/c1-19(12-11-14-7-3-2-4-8-14)13-17-15-9-5-6-10-16(15)18(20)21-17/h2-10,17H,11-13H2,1H3
InChIKey
ZTVCPKRAKPPMEJ-UHFFFAOYSA-N
Compound name
3-[[methyl(2-phenylethyl)amino]methyl]-3H-2-benzothiophen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.11874 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.126016 169.6
[M+Na]+ 320.107958 176.7
[M-H]- 296.111464 178.3
[M+NH4]+ 315.152563 188.6
[M+K]+ 336.081898 172.1
[M+H-H2O]+ 280.116000 162.3
[M+HCOO]- 342.116941 188.7
[M+CH3COO]- 356.132591 181.5
[M+Na-2H]- 318.093406 170.7
[M]+ 297.11819142 172.8
[M]- 297.11928858 172.8
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.