CID 3065520

Docloxythepin phenylacetate maleate

Structural Information

Molecular Formula
C28H29ClN2O2S
SMILES
C1CN(CCN1CCOC(=O)CC2=CC=CC=C2)C3CC4=C(C=CC(=C4)Cl)SC5=CC=CC=C35
InChI
InChI=1S/C28H29ClN2O2S/c29-23-10-11-26-22(19-23)20-25(24-8-4-5-9-27(24)34-26)31-14-12-30(13-15-31)16-17-33-28(32)18-21-6-2-1-3-7-21/h1-11,19,25H,12-18,20H2
InChIKey
NYLWHCUQPQYMLI-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.16382 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.17110 218.2
[M+Na]+ 515.15304 222.6
[M-H]- 491.15654 225.3
[M+NH4]+ 510.19764 225.0
[M+K]+ 531.12698 219.1
[M+H-H2O]+ 475.16108 207.8
[M+HCOO]- 537.16202 220.9
[M+CH3COO]- 551.17767 223.5
[M+Na-2H]- 513.13849 216.8
[M]+ 492.16327 216.4
[M]- 492.16437 216.4
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.