CID 132354046

Methyl 3-(1h-pyrrol-1-yl)-5-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C13H10F3NO2
SMILES
COC(=O)C1=CC(=CC(=C1)N2C=CC=C2)C(F)(F)F
InChI
InChI=1S/C13H10F3NO2/c1-19-12(18)9-6-10(13(14,15)16)8-11(7-9)17-4-2-3-5-17/h2-8H,1H3
InChIKey
CVXNVUSJBDYGDR-UHFFFAOYSA-N
Compound name
methyl 3-pyrrol-1-yl-5-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.06638 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07366 162.6
[M+Na]+ 292.05560 171.9
[M+NH4]+ 287.10020 167.5
[M+K]+ 308.02954 168.4
[M-H]- 268.05910 160.0
[M+Na-2H]- 290.04105 167.1
[M]+ 269.06583 162.9
[M]- 269.06693 162.9
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.

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No patent data available for this compound.