CID 199721

1-(7-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine maleate

Structural Information

Molecular Formula
C19H21ClN2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC(=C4)Cl
InChI
InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-13-15(20)6-7-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKey
WGTFCPNLCLAFOG-UHFFFAOYSA-N
Compound name
1-(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1114 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.11868 179.1
[M+Na]+ 367.10062 186.4
[M-H]- 343.10412 184.5
[M+NH4]+ 362.14522 192.6
[M+K]+ 383.07456 183.1
[M+H-H2O]+ 327.10866 170.8
[M+HCOO]- 389.10960 183.8
[M+CH3COO]- 403.12525 187.8
[M+Na-2H]- 365.08607 180.2
[M]+ 344.11085 175.6
[M]- 344.11195 175.6
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.