CID 165808266

3-bromo-5-chloro-7-(trifluoromethoxy)-1h-indole

Structural Information

Molecular Formula
C9H4BrClF3NO
SMILES
C1=C(C=C(C2=C1C(=CN2)Br)OC(F)(F)F)Cl
InChI
InChI=1S/C9H4BrClF3NO/c10-6-3-15-8-5(6)1-4(11)2-7(8)16-9(12,13)14/h1-3,15H
InChIKey
PIIBMOKLXLMSEF-UHFFFAOYSA-N
Compound name
3-bromo-5-chloro-7-(trifluoromethoxy)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.91168 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.91896 156.9
[M+Na]+ 335.90090 173.4
[M-H]- 311.90440 159.1
[M+NH4]+ 330.94550 177.8
[M+K]+ 351.87484 158.9
[M+H-H2O]+ 295.90894 155.9
[M+HCOO]- 357.90988 169.6
[M+CH3COO]- 371.92553 195.3
[M+Na-2H]- 333.88635 163.2
[M]+ 312.91113 175.5
[M]- 312.91223 175.5
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.