CID 3069618

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

Structural Information

Molecular Formula
C26H30N2S
SMILES
CCN(CC)CCNC1(C2=CC=CC=C2CSC3=CC=CC=C31)C4=CC=CC=C4
InChI
InChI=1S/C26H30N2S/c1-3-28(4-2)19-18-27-26(22-13-6-5-7-14-22)23-15-9-8-12-21(23)20-29-25-17-11-10-16-24(25)26/h5-17,27H,3-4,18-20H2,1-2H3
InChIKey
IXPYJPXHFUEGSF-UHFFFAOYSA-N
Compound name
N',N'-diethyl-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

402.21298 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.22026 200.7
[M+Na]+ 425.20220 204.0
[M-H]- 401.20570 209.4
[M+NH4]+ 420.24680 214.7
[M+K]+ 441.17614 201.9
[M+H-H2O]+ 385.21024 192.7
[M+HCOO]- 447.21118 215.9
[M+CH3COO]- 461.22683 208.6
[M+Na-2H]- 423.18765 204.4
[M]+ 402.21243 199.7
[M]- 402.21353 199.7
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.