CID 214958

1-piperazineethanamine, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-n,n-diethyl-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C24H32ClN3S
SMILES
CCN(CC)CCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C24H32ClN3S/c1-3-26(4-2)11-12-27-13-15-28(16-14-27)22-17-19-7-5-6-8-23(19)29-24-10-9-20(25)18-21(22)24/h5-10,18,22H,3-4,11-17H2,1-2H3
InChIKey
YQWXRDKCHLCWGY-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.20056 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.20784 202.6
[M+Na]+ 452.18978 207.0
[M-H]- 428.19328 208.2
[M+NH4]+ 447.23438 213.0
[M+K]+ 468.16372 204.2
[M+H-H2O]+ 412.19782 192.7
[M+HCOO]- 474.19876 207.0
[M+CH3COO]- 488.21441 209.2
[M+Na-2H]- 450.17523 201.7
[M]+ 429.20001 201.2
[M]- 429.20111 201.2
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.