CID 214956

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

Structural Information

Molecular Formula
C22H28ClN3S
SMILES
CN(C)CCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C22H28ClN3S/c1-24(2)9-10-25-11-13-26(14-12-25)20-15-17-5-3-4-6-21(17)27-22-8-7-18(23)16-19(20)22/h3-8,16,20H,9-15H2,1-2H3
InChIKey
UWMIRAJUVHZBAD-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.16925 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.17653 194.5
[M+Na]+ 424.15847 199.7
[M-H]- 400.16197 200.5
[M+NH4]+ 419.20307 205.9
[M+K]+ 440.13241 197.3
[M+H-H2O]+ 384.16651 185.0
[M+HCOO]- 446.16745 199.6
[M+CH3COO]- 460.18310 201.9
[M+Na-2H]- 422.14392 194.5
[M]+ 401.16870 192.5
[M]- 401.16980 192.5
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.