CID 17389891

496946-78-2

Structural Information

Molecular Formula
C10H6F3NO2
SMILES
C1=CC2=C(C=C1C(F)(F)F)C=C(N2)C(=O)O
InChI
InChI=1S/C10H6F3NO2/c11-10(12,13)6-1-2-7-5(3-6)4-8(14-7)9(15)16/h1-4,14H,(H,15,16)
InChIKey
FYRRCNKOGMDNSI-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

229.03506 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04234 142.5
[M+Na]+ 252.02428 153.4
[M-H]- 228.02778 140.3
[M+NH4]+ 247.06888 161.1
[M+K]+ 267.99822 148.6
[M+H-H2O]+ 212.03232 134.9
[M+HCOO]- 274.03326 159.4
[M+CH3COO]- 288.04891 183.2
[M+Na-2H]- 250.00973 147.4
[M]+ 229.03451 139.0
[M]- 229.03561 139.0
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