CID 2727881

Ccg-50041

Structural Information

Molecular Formula
C19H18N2O7S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC3=CC(=C(C=C3C(=N2)C)OC)OC
InChI
InChI=1S/C19H18N2O7S/c1-11-5-6-14(21(22)23)9-18(11)29(24,25)28-19-8-13-7-16(26-3)17(27-4)10-15(13)12(2)20-19/h5-10H,1-4H3
InChIKey
BFQCXYPBWBBRJF-UHFFFAOYSA-N
Compound name
(6,7-dimethoxy-1-methylisoquinolin-3-yl) 2-methyl-5-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

418.08347 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.090746 194.4
[M+Na]+ 441.072688 202.1
[M-H]- 417.076194 201.4
[M+NH4]+ 436.117293 203.7
[M+K]+ 457.046628 194.8
[M+H-H2O]+ 401.080730 189.5
[M+HCOO]- 463.081671 210.4
[M+CH3COO]- 477.097321 218.8
[M+Na-2H]- 439.058136 200.8
[M]+ 418.08292142 201.6
[M]- 418.08401858 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.