CID 462501

1-[imidazol-1-yl-(4-methylsulfanylphenyl)methyl]isoquinoline; nitric acid

Structural Information

Molecular Formula
C20H17N3S
SMILES
CSC1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)N4C=CN=C4
InChI
InChI=1S/C20H17N3S/c1-24-17-8-6-16(7-9-17)20(23-13-12-21-14-23)19-18-5-3-2-4-15(18)10-11-22-19/h2-14,20H,1H3
InChIKey
URCQMFVOBHOLSX-UHFFFAOYSA-N
Compound name
1-[imidazol-1-yl-(4-methylsulfanylphenyl)methyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.11432 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12160 176.8
[M+Na]+ 354.10354 187.1
[M-H]- 330.10704 184.2
[M+NH4]+ 349.14814 189.9
[M+K]+ 370.07748 179.6
[M+H-H2O]+ 314.11158 167.0
[M+HCOO]- 376.11252 192.9
[M+CH3COO]- 390.12817 187.8
[M+Na-2H]- 352.08899 179.8
[M]+ 331.11377 180.4
[M]- 331.11487 180.4
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.