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]+ 298.12602 169.6
[M+Na]+ 320.10796 176.7
[M-H]- 296.11146 178.3
[M+NH4]+ 315.15256 188.6
[M+K]+ 336.08190 172.1
[M+H-H2O]+ 280.11600 162.3
[M+HCOO]- 342.11694 188.7
[M+CH3COO]- 356.13259 181.5
[M+Na-2H]- 318.09341 170.7
[M]+ 297.11819 172.8
[M]- 297.11929 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.