CID 3040123

51723-65-0

Structural Information

Molecular Formula
C23H29N3O2S2
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N5CCCC5
InChI
InChI=1S/C23H29N3O2S2/c1-24-12-14-25(15-13-24)21-16-18-6-2-3-7-22(18)29-23-9-8-19(17-20(21)23)30(27,28)26-10-4-5-11-26/h2-3,6-9,17,21H,4-5,10-16H2,1H3
InChIKey
UJHUXFOELIOZBW-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-pyrrolidin-1-ylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.1701 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.17738 209.5
[M+Na]+ 466.15932 213.6
[M-H]- 442.16282 215.7
[M+NH4]+ 461.20392 218.2
[M+K]+ 482.13326 210.7
[M+H-H2O]+ 426.16736 201.2
[M+HCOO]- 488.16830 210.1
[M+CH3COO]- 502.18395 214.8
[M+Na-2H]- 464.14477 206.5
[M]+ 443.16955 203.8
[M]- 443.17065 203.8
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

No patent data available for this compound.