CID 304619

59237-10-4

Structural Information

Molecular Formula
C16H8N2S
SMILES
C1=CC=C2C(=C1)C3=C(C=C4C=CN=CC4=C3S2)C#N
InChI
InChI=1S/C16H8N2S/c17-8-11-7-10-5-6-18-9-13(10)16-15(11)12-3-1-2-4-14(12)19-16/h1-7,9H
InChIKey
BTNMVWJDSNMDTK-UHFFFAOYSA-N
Compound name
[1]benzothiolo[3,2-h]isoquinoline-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

260.04083 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04811 166.6
[M+Na]+ 283.03005 183.4
[M-H]- 259.03355 171.9
[M+NH4]+ 278.07465 186.1
[M+K]+ 299.00399 172.9
[M+H-H2O]+ 243.03809 154.0
[M+HCOO]- 305.03903 182.1
[M+CH3COO]- 319.05468 178.7
[M+Na-2H]- 281.01550 172.8
[M]+ 260.04028 167.3
[M]- 260.04138 167.3
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