CID 3063068

99756-27-1

Structural Information

Molecular Formula
C30H32N2OS
SMILES
CC1=CC=CC=C1C2(CCN(CC2)CCCC3(C4=CC=CC=C4CSC5=CC=CC=C53)C#N)O
InChI
InChI=1S/C30H32N2OS/c1-23-9-2-4-11-25(23)30(33)16-19-32(20-17-30)18-8-15-29(22-31)26-12-5-3-10-24(26)21-34-28-14-7-6-13-27(28)29/h2-7,9-14,33H,8,15-21H2,1H3
InChIKey
IYXCAMJFHKALAM-UHFFFAOYSA-N
Compound name
11-[3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

468.22354 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.23082 210.0
[M+Na]+ 491.21276 222.0
[M+NH4]+ 486.25736 217.3
[M+K]+ 507.18670 205.7
[M-H]- 467.21626 209.6
[M+Na-2H]- 489.19821 216.6
[M]+ 468.22299 211.9
[M]- 468.22409 211.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe