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 210.3
[M+Na]+ 446.19427 214.5
[M-H]- 422.19777 218.2
[M+NH4]+ 441.23887 221.2
[M+K]+ 462.16821 201.8
[M+H-H2O]+ 406.20231 210.2
[M+HCOO]- 468.20325 227.3
[M+CH3COO]- 482.21890 221.5
[M+Na-2H]- 444.17972 213.8
[M]+ 423.20450 216.5
[M]- 423.20560 216.5
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.