CID 12253858

2-bromo-3-methyl-1h-indole

Structural Information

Molecular Formula
C9H8BrN
SMILES
CC1=C(NC2=CC=CC=C12)Br
InChI
InChI=1S/C9H8BrN/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-5,11H,1H3
InChIKey
XMUHHOFMRNZTNB-UHFFFAOYSA-N
Compound name
2-bromo-3-methyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

208.98401 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.99129 136.6
[M+Na]+ 231.97323 151.1
[M-H]- 207.97673 142.3
[M+NH4]+ 227.01783 160.6
[M+K]+ 247.94717 139.0
[M+H-H2O]+ 191.98127 137.5
[M+HCOO]- 253.98221 158.2
[M+CH3COO]- 267.99786 152.9
[M+Na-2H]- 229.95868 145.4
[M]+ 208.98346 155.6
[M]- 208.98456 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe