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 205.4
[M+Na]+ 432.17864 210.0
[M-H]- 408.18214 213.5
[M+NH4]+ 427.22324 216.9
[M+K]+ 448.15258 197.6
[M+H-H2O]+ 392.18668 205.5
[M+HCOO]- 454.18762 222.7
[M+CH3COO]- 468.20327 218.6
[M+Na-2H]- 430.16409 209.4
[M]+ 409.18887 211.2
[M]- 409.18997 211.2
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.