CID 419271

Nsc112982

Structural Information

Molecular Formula
C19H19N2O4
SMILES
C[N+]1=CC2=CC(=C(C=C2C(=C1)CC3=CC(=C(C=C3)OC)O)OC)N=O
InChI
InChI=1S/C19H18N2O4/c1-21-10-13(6-12-4-5-18(24-2)17(22)7-12)15-9-19(25-3)16(20-23)8-14(15)11-21/h4-5,7-11H,6H2,1-3H3/p+1
InChIKey
DOWWGARSZGOSJK-UHFFFAOYSA-O
Compound name
2-methoxy-5-[(6-methoxy-2-methyl-7-nitrosoisoquinolin-2-ium-4-yl)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1345 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14178 181.8
[M+Na]+ 362.12372 191.4
[M-H]- 338.12722 189.4
[M+NH4]+ 357.16832 194.9
[M+K]+ 378.09766 182.1
[M+H-H2O]+ 322.13176 174.8
[M+HCOO]- 384.13270 204.2
[M+CH3COO]- 398.14835 210.0
[M+Na-2H]- 360.10917 188.9
[M]+ 339.13395 187.0
[M]- 339.13505 187.0
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.