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]+ 444.177376 209.5
[M+Na]+ 466.159318 213.6
[M-H]- 442.162824 215.7
[M+NH4]+ 461.203923 218.2
[M+K]+ 482.133258 210.7
[M+H-H2O]+ 426.167360 201.2
[M+HCOO]- 488.168301 210.1
[M+CH3COO]- 502.183951 214.8
[M+Na-2H]- 464.144766 206.5
[M]+ 443.16955142 203.8
[M]- 443.17064858 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.