CID 13628106

Einecs 277-304-7

Structural Information

Molecular Formula
C21H27N2O3
SMILES
CC(C)(CN1C(=O)C2=C3C(=C(C=C2)OC)C=CC=C3C1=O)C[N+](C)(C)C
InChI
InChI=1S/C21H27N2O3/c1-21(2,13-23(3,4)5)12-22-19(24)15-9-7-8-14-17(26-6)11-10-16(18(14)15)20(22)25/h7-11H,12-13H2,1-6H3/q+1
InChIKey
NBAMHTKPPBVMEX-UHFFFAOYSA-N
Compound name
[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.20218 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20946 187.6
[M+Na]+ 378.19140 194.9
[M-H]- 354.19490 192.2
[M+NH4]+ 373.23600 202.3
[M+K]+ 394.16534 186.1
[M+H-H2O]+ 338.19944 182.5
[M+HCOO]- 400.20038 202.9
[M+CH3COO]- 414.21603 218.5
[M+Na-2H]- 376.17685 196.3
[M]+ 355.20163 191.6
[M]- 355.20273 191.6
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.