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]+ 313.100536 170.5
[M+Na]+ 335.082478 180.2
[M-H]- 311.085984 175.7
[M+NH4]+ 330.127083 184.2
[M+K]+ 351.056418 174.7
[M+H-H2O]+ 295.090520 161.2
[M+HCOO]- 357.091461 186.5
[M+CH3COO]- 371.107111 181.7
[M+Na-2H]- 333.067926 175.3
[M]+ 312.09271142 176.4
[M]- 312.09380858 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.