CID 214954

1-(8-chlorodibenzo(b,f)thiepin-10-yl)-4-(2-propynyl)piperazine maleate

Structural Information

Molecular Formula
C21H21ClN2S
SMILES
C#CCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H21ClN2S/c1-2-9-23-10-12-24(13-11-23)19-14-16-5-3-4-6-20(16)25-21-8-7-17(22)15-18(19)21/h1,3-8,15,19H,9-14H2
InChIKey
KXCUABQJIXZHHU-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-ynylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1114 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11868 187.0
[M+Na]+ 391.10062 197.1
[M-H]- 367.10412 190.1
[M+NH4]+ 386.14522 198.0
[M+K]+ 407.07456 189.3
[M+H-H2O]+ 351.10866 173.5
[M+HCOO]- 413.10960 187.3
[M+CH3COO]- 427.12525 193.6
[M+Na-2H]- 389.08607 186.3
[M]+ 368.11085 178.7
[M]- 368.11195 178.7
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.