CID 153914884

6-bromo-4-(trifluoromethyl)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C10H5BrF3NO2
SMILES
C1=C(C=C2C(=C1C(F)(F)F)C=C(N2)C(=O)O)Br
InChI
InChI=1S/C10H5BrF3NO2/c11-4-1-6(10(12,13)14)5-3-8(9(16)17)15-7(5)2-4/h1-3,15H,(H,16,17)
InChIKey
WRBXMJFNZUHAGI-UHFFFAOYSA-N
Compound name
6-bromo-4-(trifluoromethyl)-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

306.9456 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.952876 159.4
[M+Na]+ 329.934818 173.7
[M-H]- 305.938324 160.3
[M+NH4]+ 324.979423 178.7
[M+K]+ 345.908758 160.5
[M+H-H2O]+ 289.942860 157.9
[M+HCOO]- 351.943801 174.0
[M+CH3COO]- 365.959451 194.2
[M+Na-2H]- 327.920266 163.9
[M]+ 306.94505142 174.7
[M]- 306.94614858 174.7
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

patents stripe