CID 139224254

5-bromo-1-butyl-2,3,3-trimethyl-3h-indol-1-ium iodide

Structural Information

Molecular Formula
C15H21BrN
SMILES
CCCC[N+]1=C(C(C2=C1C=CC(=C2)Br)(C)C)C
InChI
InChI=1S/C15H21BrN/c1-5-6-9-17-11(2)15(3,4)13-10-12(16)7-8-14(13)17/h7-8,10H,5-6,9H2,1-4H3/q+1
InChIKey
ZRTUCRHNIBZMSK-UHFFFAOYSA-N
Compound name
5-bromo-1-butyl-2,3,3-trimethylindol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

294.08575 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.09303 164.3
[M+Na]+ 317.07497 178.2
[M-H]- 293.07847 171.3
[M+NH4]+ 312.11957 187.9
[M+K]+ 333.04891 161.0
[M+H-H2O]+ 277.08301 167.5
[M+HCOO]- 339.08395 183.8
[M+CH3COO]- 353.09960 196.6
[M+Na-2H]- 315.06042 171.4
[M]+ 294.08520 185.9
[M]- 294.08630 185.9
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

patents stripe