CID 3053918

1,2,3,4-tetrahydro-3-methyl-4-phenyl-(1)benzothieno(3,2-c)pyridine

Structural Information

Molecular Formula
C18H17NS
SMILES
CC1C(C2=C(CN1)C3=CC=CC=C3S2)C4=CC=CC=C4
InChI
InChI=1S/C18H17NS/c1-12-17(13-7-3-2-4-8-13)18-15(11-19-12)14-9-5-6-10-16(14)20-18/h2-10,12,17,19H,11H2,1H3
InChIKey
VCOXEBVLWQLYJA-UHFFFAOYSA-N
Compound name
3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

279.1082 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11548 161.7
[M+Na]+ 302.09742 171.6
[M-H]- 278.10092 168.0
[M+NH4]+ 297.14202 180.6
[M+K]+ 318.07136 164.2
[M+H-H2O]+ 262.10546 155.0
[M+HCOO]- 324.10640 176.3
[M+CH3COO]- 338.12205 173.6
[M+Na-2H]- 300.08287 164.8
[M]+ 279.10765 161.8
[M]- 279.10875 161.8
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

patents stripe