CID 5274983

Schembl8798666

Structural Information

Molecular Formula
C16H10N2OS
SMILES
C1=CC=C2C(=C1)C3=C(C=C4C=CN=CC4=C3S2)C(=O)N
InChI
InChI=1S/C16H10N2OS/c17-16(19)11-7-9-5-6-18-8-12(9)15-14(11)10-3-1-2-4-13(10)20-15/h1-8H,(H2,17,19)
InChIKey
OXGSQLSATTWJKY-UHFFFAOYSA-N
Compound name
[1]benzothiolo[3,2-h]isoquinoline-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

278.0514 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.05868 158.2
[M+Na]+ 301.04062 171.1
[M-H]- 277.04412 164.4
[M+NH4]+ 296.08522 178.5
[M+K]+ 317.01456 164.6
[M+H-H2O]+ 261.04866 152.0
[M+HCOO]- 323.04960 177.1
[M+CH3COO]- 337.06525 171.6
[M+Na-2H]- 299.02607 165.2
[M]+ 278.05085 163.5
[M]- 278.05195 163.5
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

patents stripe