CID 45480

63937-39-3

Structural Information

Molecular Formula
C19H20N2O4
SMILES
CN1CCC2=CC3=C(C=C2C1CCC4=CC=C(C=C4)[N+](=O)[O-])OCO3
InChI
InChI=1S/C19H20N2O4/c1-20-9-8-14-10-18-19(25-12-24-18)11-16(14)17(20)7-4-13-2-5-15(6-3-13)21(22)23/h2-3,5-6,10-11,17H,4,7-9,12H2,1H3
InChIKey
MZFGOOZAYYXRBX-UHFFFAOYSA-N
Compound name
6-methyl-5-[2-(4-nitrophenyl)ethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.1423 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14958 179.6
[M+Na]+ 363.13152 184.9
[M-H]- 339.13502 187.4
[M+NH4]+ 358.17612 191.5
[M+K]+ 379.10546 178.5
[M+H-H2O]+ 323.13956 175.4
[M+HCOO]- 385.14050 196.1
[M+CH3COO]- 399.15615 207.0
[M+Na-2H]- 361.11697 185.2
[M]+ 340.14175 178.9
[M]- 340.14285 178.9
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.