CID 3079919

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

Structural Information

Molecular Formula
C20H19N3O2S
SMILES
C1CCC2=C(C1)C3=C(S2)N4C=CC=C4C(NC3)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C20H19N3O2S/c24-23(25)14-9-7-13(8-10-14)19-17-5-3-11-22(17)20-16(12-21-19)15-4-1-2-6-18(15)26-20/h3,5,7-11,19,21H,1-2,4,6,12H2
InChIKey
SJQRDUNMIHRAGS-UHFFFAOYSA-N
Compound name
7-(4-nitrophenyl)-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

365.1198 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12708 188.6
[M+Na]+ 388.10902 194.6
[M-H]- 364.11252 196.0
[M+NH4]+ 383.15362 203.1
[M+K]+ 404.08296 187.5
[M+H-H2O]+ 348.11706 186.2
[M+HCOO]- 410.11800 200.8
[M+CH3COO]- 424.13365 207.0
[M+Na-2H]- 386.09447 190.4
[M]+ 365.11925 183.9
[M]- 365.12035 183.9
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.