CID 53399260

7-bromo-4-(trifluoromethyl)-1h-indole

Structural Information

Molecular Formula
C9H5BrF3N
SMILES
C1=CC(=C2C(=C1C(F)(F)F)C=CN2)Br
InChI
InChI=1S/C9H5BrF3N/c10-7-2-1-6(9(11,12)13)5-3-4-14-8(5)7/h1-4,14H
InChIKey
DCIQJRYJGLTTMJ-UHFFFAOYSA-N
Compound name
7-bromo-4-(trifluoromethyl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

262.95575 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.963026 150.0
[M+Na]+ 285.944968 164.8
[M-H]- 261.948474 152.0
[M+NH4]+ 280.989573 171.7
[M+K]+ 301.918908 151.8
[M+H-H2O]+ 245.953010 148.6
[M+HCOO]- 307.953951 166.9
[M+CH3COO]- 321.969601 188.8
[M+Na-2H]- 283.930416 157.1
[M]+ 262.95520142 165.1
[M]- 262.95629858 165.1
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