CID 3045635

8-chloro-10-(4-isopropylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin bismethanesulfonate

Structural Information

Molecular Formula
C21H25ClN2S
SMILES
CC(C)N1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H25ClN2S/c1-15(2)23-9-11-24(12-10-23)19-13-16-5-3-4-6-20(16)25-21-8-7-17(22)14-18(19)21/h3-8,14-15,19H,9-13H2,1-2H3
InChIKey
KZUYNEYIJRBPII-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-propan-2-ylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1427 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.14998 186.0
[M+Na]+ 395.13192 192.1
[M-H]- 371.13542 191.2
[M+NH4]+ 390.17652 198.4
[M+K]+ 411.10586 189.1
[M+H-H2O]+ 355.13996 177.6
[M+HCOO]- 417.14090 189.2
[M+CH3COO]- 431.15655 193.9
[M+Na-2H]- 393.11737 185.5
[M]+ 372.14215 182.7
[M]- 372.14325 182.7
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.