CID 43434

(5-(6-chlorothymyloxy)pentyl)dimethyl(5-bromo-2-furfuryl)ammonium bromide

Structural Information

Molecular Formula
C22H32BrClNO2
SMILES
CC1=C(C(=C(C=C1)C(C)C)OCCCCC[N+](C)(C)CC2=CC=C(O2)Br)Cl
InChI
InChI=1S/C22H32BrClNO2/c1-16(2)19-11-9-17(3)21(24)22(19)26-14-8-6-7-13-25(4,5)15-18-10-12-20(23)27-18/h9-12,16H,6-8,13-15H2,1-5H3/q+1
InChIKey
FHPVXZZSBNNGIZ-UHFFFAOYSA-N
Compound name
(5-bromofuran-2-yl)methyl-[5-(2-chloro-3-methyl-6-propan-2-ylphenoxy)pentyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.1305 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.13778 211.8
[M+Na]+ 479.11972 221.5
[M-H]- 455.12322 222.2
[M+NH4]+ 474.16432 226.8
[M+K]+ 495.09366 203.8
[M+H-H2O]+ 439.12776 212.7
[M+HCOO]- 501.12870 225.9
[M+CH3COO]- 515.14435 227.2
[M+Na-2H]- 477.10517 213.8
[M]+ 456.12995 237.8
[M]- 456.13105 237.8
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.