CID 3050242

Vufb12.391

Structural Information

Molecular Formula
C22H25ClN2O2S
SMILES
CC(=O)OCCN1CCN(CC1)C2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24
InChI
InChI=1S/C22H25ClN2O2S/c1-16(26)27-13-12-24-8-10-25(11-9-24)20-15-17-14-18(23)6-7-21(17)28-22-5-3-2-4-19(20)22/h2-7,14,20H,8-13,15H2,1H3
InChIKey
OEHTYQJJFVXVEV-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.13254 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13982 196.0
[M+Na]+ 439.12176 201.4
[M-H]- 415.12526 201.0
[M+NH4]+ 434.16636 206.3
[M+K]+ 455.09570 199.2
[M+H-H2O]+ 399.12980 187.2
[M+HCOO]- 461.13074 199.3
[M+CH3COO]- 475.14639 203.1
[M+Na-2H]- 437.10721 195.4
[M]+ 416.13199 194.8
[M]- 416.13309 194.8
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.