CID 9799482

Schembl7082850

Structural Information

Molecular Formula
C17H11ClF3NO3
SMILES
C1=CC(=C(C=C1CN2C3=C(C=C(C=C3)O)C=C2C(=O)O)C(F)(F)F)Cl
InChI
InChI=1S/C17H11ClF3NO3/c18-13-3-1-9(5-12(13)17(19,20)21)8-22-14-4-2-11(23)6-10(14)7-15(22)16(24)25/h1-7,23H,8H2,(H,24,25)
InChIKey
FFJIOGAAFGBMMO-UHFFFAOYSA-N
Compound name
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-hydroxyindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

369.03796 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.04524 177.8
[M+Na]+ 392.02718 190.1
[M-H]- 368.03068 179.3
[M+NH4]+ 387.07178 191.8
[M+K]+ 408.00112 182.5
[M+H-H2O]+ 352.03522 169.3
[M+HCOO]- 414.03616 189.2
[M+CH3COO]- 428.05181 209.6
[M+Na-2H]- 390.01263 179.0
[M]+ 369.03741 179.4
[M]- 369.03851 179.4
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.