CID 199778

1-piperazinecarboxaldehyde, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)

Structural Information

Molecular Formula
C19H20N2OS
SMILES
C1CN(CCN1C=O)C2CC3=CC=CC=C3SC4=CC=CC=C24
InChI
InChI=1S/C19H20N2OS/c22-14-20-9-11-21(12-10-20)17-13-15-5-1-3-7-18(15)23-19-8-4-2-6-16(17)19/h1-8,14,17H,9-13H2
InChIKey
WRNVHPZHWTVDSS-UHFFFAOYSA-N
Compound name
4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

324.12964 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13692 176.3
[M+Na]+ 347.11886 181.5
[M-H]- 323.12236 181.7
[M+NH4]+ 342.16346 189.1
[M+K]+ 363.09280 179.3
[M+H-H2O]+ 307.12690 167.9
[M+HCOO]- 369.12784 185.6
[M+CH3COO]- 383.14349 184.8
[M+Na-2H]- 345.10431 178.5
[M]+ 324.12909 171.1
[M]- 324.13019 171.1
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

patents stripe