CID 43428

(4-(6-chlorothymyloxy)butyl)dimethyl(5-bromo-2-furfuryl)ammonium bromide

Structural Information

Molecular Formula
C21H30BrClNO2
SMILES
CC1=C(C(=C(C=C1)C(C)C)OCCCC[N+](C)(C)CC2=CC=C(O2)Br)Cl
InChI
InChI=1S/C21H30BrClNO2/c1-15(2)18-10-8-16(3)20(23)21(18)25-13-7-6-12-24(4,5)14-17-9-11-19(22)26-17/h8-11,15H,6-7,12-14H2,1-5H3/q+1
InChIKey
SHQXPXRHNOHUAV-UHFFFAOYSA-N
Compound name
(5-bromofuran-2-yl)methyl-[4-(2-chloro-3-methyl-6-propan-2-ylphenoxy)butyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.11484 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.12212 207.0
[M+Na]+ 465.10406 217.2
[M-H]- 441.10756 217.6
[M+NH4]+ 460.14866 222.6
[M+K]+ 481.07800 199.7
[M+H-H2O]+ 425.11210 208.2
[M+HCOO]- 487.11304 221.4
[M+CH3COO]- 501.12869 224.4
[M+Na-2H]- 463.08951 209.6
[M]+ 442.11429 232.7
[M]- 442.11539 232.7
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.