CID 3053938

70547-21-6

Structural Information

Molecular Formula
C22H24ClNS
SMILES
CCCCN1CC2=C(C(C1C)C3=CC=CC=C3)SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C22H24ClNS/c1-3-4-12-24-14-19-18-13-17(23)10-11-20(18)25-22(19)21(15(24)2)16-8-6-5-7-9-16/h5-11,13,15,21H,3-4,12,14H2,1-2H3
InChIKey
WFDJTUYRICGKSH-UHFFFAOYSA-N
Compound name
2-butyl-8-chloro-3-methyl-4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.1318 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.13908 188.6
[M+Na]+ 392.12102 199.3
[M-H]- 368.12452 195.9
[M+NH4]+ 387.16562 205.9
[M+K]+ 408.09496 190.6
[M+H-H2O]+ 352.12906 181.4
[M+HCOO]- 414.13000 198.4
[M+CH3COO]- 428.14565 199.3
[M+Na-2H]- 390.10647 187.8
[M]+ 369.13125 194.5
[M]- 369.13235 194.5
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.