CID 43424

60723-95-7

Structural Information

Molecular Formula
C21H30ClN2O4
SMILES
CC1=CC(=C(C=C1Cl)C(C)C)OCCCC[N+](C)(C)CC2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C21H30ClN2O4/c1-15(2)18-13-19(22)16(3)12-20(18)27-11-7-6-10-24(4,5)14-17-8-9-21(28-17)23(25)26/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3/q+1
InChIKey
JEPPLJHEBOKUEC-UHFFFAOYSA-N
Compound name
4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)butyl-dimethyl-[(5-nitrofuran-2-yl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.18942 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.19670 200.1
[M+Na]+ 432.17864 214.3
[M+NH4]+ 427.22324 207.7
[M+K]+ 448.15258 212.1
[M-H]- 408.18214 207.6
[M+Na-2H]- 430.16409 205.3
[M]+ 409.18887 204.9
[M]- 409.18997 204.9
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.