CID 3043065

54997-74-9

Structural Information

Molecular Formula
C24H30N2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C5CCCC5
InChI
InChI=1S/C24H30N2S/c1-25-12-14-26(15-13-25)22-17-20-8-4-5-9-23(20)27-24-11-10-19(16-21(22)24)18-6-2-3-7-18/h4-5,8-11,16,18,22H,2-3,6-7,12-15,17H2,1H3
InChIKey
HYFXPXLPQUAHNO-UHFFFAOYSA-N
Compound name
1-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.21298 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22026 195.3
[M+Na]+ 401.20220 206.8
[M+NH4]+ 396.24680 204.8
[M+K]+ 417.17614 198.0
[M-H]- 377.20570 201.9
[M+Na-2H]- 399.18765 200.8
[M]+ 378.21243 199.5
[M]- 378.21353 199.5
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.