CID 43430

60724-03-0

Structural Information

Molecular Formula
C22H32ClN2O4
SMILES
CC1=CC(=C(C=C1Cl)C(C)C)OCCCCC[N+](C)(C)CC2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C22H32ClN2O4/c1-16(2)19-14-20(23)17(3)13-21(19)28-12-8-6-7-11-25(4,5)15-18-9-10-22(29-18)24(26)27/h9-10,13-14,16H,6-8,11-12,15H2,1-5H3/q+1
InChIKey
RXYKWSCMJSIPQH-UHFFFAOYSA-N
Compound name
5-(4-chloro-5-methyl-2-propan-2-ylphenoxy)pentyl-dimethyl-[(5-nitrofuran-2-yl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.20505 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.21233 204.7
[M+Na]+ 446.19427 218.6
[M+NH4]+ 441.23887 212.1
[M+K]+ 462.16821 216.2
[M-H]- 422.19777 212.1
[M+Na-2H]- 444.17972 209.6
[M]+ 423.20450 209.4
[M]- 423.20560 209.4
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.