CID 204784

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

Structural Information

Molecular Formula
C18H21N3S
SMILES
C1CN(CCN1C2CC3=CC=CC=C3SC4=CC=CC=C24)N
InChI
InChI=1S/C18H21N3S/c19-21-11-9-20(10-12-21)16-13-14-5-1-3-7-17(14)22-18-8-4-2-6-15(16)18/h1-8,16H,9-13,19H2
InChIKey
BLQQRQJECKFFNI-UHFFFAOYSA-N
Compound name
4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.14563 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15291 172.5
[M+Na]+ 334.13485 177.4
[M-H]- 310.13835 177.5
[M+NH4]+ 329.17945 185.4
[M+K]+ 350.10879 175.1
[M+H-H2O]+ 294.14289 164.1
[M+HCOO]- 356.14383 182.2
[M+CH3COO]- 370.15948 180.8
[M+Na-2H]- 332.12030 175.1
[M]+ 311.14508 165.0
[M]- 311.14618 165.0
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.