CID 3125203

3h-indolium, 1-heptyl-2,3,3-trimethyl-, bromide

Structural Information

Molecular Formula
C18H28N
SMILES
CCCCCCC[N+]1=C(C(C2=CC=CC=C21)(C)C)C
InChI
InChI=1S/C18H28N/c1-5-6-7-8-11-14-19-15(2)18(3,4)16-12-9-10-13-17(16)19/h9-10,12-13H,5-8,11,14H2,1-4H3/q+1
InChIKey
HEQCGZDBHDIKII-UHFFFAOYSA-N
Compound name
1-heptyl-2,3,3-trimethylindol-1-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

258.22217 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.22945 166.1
[M+Na]+ 281.21139 174.7
[M-H]- 257.21489 169.6
[M+NH4]+ 276.25599 187.2
[M+K]+ 297.18533 164.7
[M+H-H2O]+ 241.21943 162.4
[M+HCOO]- 303.22037 186.7
[M+CH3COO]- 317.23602 194.9
[M+Na-2H]- 279.19684 171.3
[M]+ 258.22162 169.4
[M]- 258.22272 169.4
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