CID 3079914

5,6,7,8,9,10-hexahydro-4-phenyl-4h-(1)benzothieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine

Structural Information

Molecular Formula
C20H20N2S
SMILES
C1CCC2=C(C1)C3=C(S2)N4C=CC=C4C(NC3)C5=CC=CC=C5
InChI
InChI=1S/C20H20N2S/c1-2-7-14(8-3-1)19-17-10-6-12-22(17)20-16(13-21-19)15-9-4-5-11-18(15)23-20/h1-3,6-8,10,12,19,21H,4-5,9,11,13H2
InChIKey
FTDQLPDUXOUOJR-UHFFFAOYSA-N
Compound name
7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1347 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14198 177.7
[M+Na]+ 343.12392 186.2
[M-H]- 319.12742 185.0
[M+NH4]+ 338.16852 195.2
[M+K]+ 359.09786 181.4
[M+H-H2O]+ 303.13196 171.8
[M+HCOO]- 365.13290 189.6
[M+CH3COO]- 379.14855 187.7
[M+Na-2H]- 341.10937 177.4
[M]+ 320.13415 174.6
[M]- 320.13525 174.6
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.