CID 3052484

1,2,5,6-tetrahydro-2-(benzo(b)thien-2-ylmethyl)-1,3,4-trimethylpyridine

Structural Information

Molecular Formula
C17H21NS
SMILES
CC1=C(C(N(CC1)C)CC2=CC3=CC=CC=C3S2)C
InChI
InChI=1S/C17H21NS/c1-12-8-9-18(3)16(13(12)2)11-15-10-14-6-4-5-7-17(14)19-15/h4-7,10,16H,8-9,11H2,1-3H3
InChIKey
PHIDSLHQKHKEFS-UHFFFAOYSA-N
Compound name
6-(1-benzothiophen-2-ylmethyl)-1,4,5-trimethyl-3,6-dihydro-2H-pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.13947 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.14675 162.3
[M+Na]+ 294.12869 172.5
[M-H]- 270.13219 169.4
[M+NH4]+ 289.17329 181.8
[M+K]+ 310.10263 166.8
[M+H-H2O]+ 254.13673 155.5
[M+HCOO]- 316.13767 178.8
[M+CH3COO]- 330.15332 175.0
[M+Na-2H]- 292.11414 162.4
[M]+ 271.13892 165.3
[M]- 271.14002 165.3
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