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

0
Patents

306.9456 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.95288 159.4
[M+Na]+ 329.93482 173.7
[M-H]- 305.93832 160.3
[M+NH4]+ 324.97942 178.7
[M+K]+ 345.90876 160.5
[M+H-H2O]+ 289.94286 157.9
[M+HCOO]- 351.94380 174.0
[M+CH3COO]- 365.95945 194.2
[M+Na-2H]- 327.92027 163.9
[M]+ 306.94505 174.7
[M]- 306.94615 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

No patent data available for this compound.