CID 3053401

69859-82-1

Structural Information

Molecular Formula
C21H27N2O3
SMILES
CC[N+](C)(C)CCOC1=CC=CC(=C1)N2C(=O)C3C4CC(C3C2=O)C=C4
InChI
InChI=1S/C21H27N2O3/c1-4-23(2,3)10-11-26-17-7-5-6-16(13-17)22-20(24)18-14-8-9-15(12-14)19(18)21(22)25/h5-9,13-15,18-19H,4,10-12H2,1-3H3/q+1
InChIKey
CNVZWSFMMODIPS-UHFFFAOYSA-N
Compound name
2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]ethyl-ethyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.20218 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20946 188.6
[M+Na]+ 378.19140 195.4
[M-H]- 354.19490 196.3
[M+NH4]+ 373.23600 208.6
[M+K]+ 394.16534 186.2
[M+H-H2O]+ 338.19944 185.8
[M+HCOO]- 400.20038 207.7
[M+CH3COO]- 414.21603 214.4
[M+Na-2H]- 376.17685 190.4
[M]+ 355.20163 191.7
[M]- 355.20273 191.7
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.