CID 248707

4-(benzylthio)-6,7-dimethoxycinnoline

Structural Information

Molecular Formula
C17H16N2O2S
SMILES
COC1=C(C=C2C(=C1)C(=CN=N2)SCC3=CC=CC=C3)OC
InChI
InChI=1S/C17H16N2O2S/c1-20-15-8-13-14(9-16(15)21-2)19-18-10-17(13)22-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKey
JFNVQDVHUIGOKQ-UHFFFAOYSA-N
Compound name
4-benzylsulfanyl-6,7-dimethoxycinnoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.09326 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10054 170.5
[M+Na]+ 335.08248 180.2
[M-H]- 311.08598 175.7
[M+NH4]+ 330.12708 184.2
[M+K]+ 351.05642 174.7
[M+H-H2O]+ 295.09052 161.2
[M+HCOO]- 357.09146 186.5
[M+CH3COO]- 371.10711 181.7
[M+Na-2H]- 333.06793 175.3
[M]+ 312.09271 176.4
[M]- 312.09381 176.4
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.