CID 3069626

11-(2-aminoethylamino)-11-phenyl-6,11-dihydrodibenzo(b,e)thiepin maleate

Structural Information

Molecular Formula
C22H22N2S
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)(C4=CC=CC=C4)NCCN
InChI
InChI=1S/C22H22N2S/c23-14-15-24-22(18-9-2-1-3-10-18)19-11-5-4-8-17(19)16-25-21-13-7-6-12-20(21)22/h1-13,24H,14-16,23H2
InChIKey
JPEMIBOJOGQXFJ-UHFFFAOYSA-N
Compound name
N'-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.15036 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15764 183.8
[M+Na]+ 369.13958 189.0
[M-H]- 345.14308 191.7
[M+NH4]+ 364.18418 199.4
[M+K]+ 385.11352 186.0
[M+H-H2O]+ 329.14762 177.0
[M+HCOO]- 391.14856 199.5
[M+CH3COO]- 405.16421 192.8
[M+Na-2H]- 367.12503 189.4
[M]+ 346.14981 179.9
[M]- 346.15091 179.9
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.