CID 57370311

1h,5h-thiepino[3,4-d]carbazole

Structural Information

Molecular Formula
C16H13NS
SMILES
C1C=CSCC2=CC=CC3=NC4=CC=CC=C4C231
InChI
InChI=1S/C16H13NS/c1-2-7-14-13(6-1)16-9-4-10-18-11-12(16)5-3-8-15(16)17-14/h1-8,10H,9,11H2
InChIKey
LRTQOYXOVNYBQK-UHFFFAOYSA-N
Compound name
5-thia-12-azatetracyclo[9.7.0.01,7.013,18]octadeca-3,7,9,11,13,15,17-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.07687 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08415 159.3
[M+Na]+ 274.06609 167.9
[M-H]- 250.06959 166.2
[M+NH4]+ 269.11069 180.8
[M+K]+ 290.04003 164.8
[M+H-H2O]+ 234.07413 153.6
[M+HCOO]- 296.07507 174.2
[M+CH3COO]- 310.09072 171.1
[M+Na-2H]- 272.05154 164.8
[M]+ 251.07632 157.8
[M]- 251.07742 157.8
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.