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 155.0
[M+Na]+ 292.05560 164.5
[M-H]- 268.05910 157.3
[M+NH4]+ 287.10020 172.0
[M+K]+ 308.02954 161.0
[M+H-H2O]+ 252.06364 145.5
[M+HCOO]- 314.06458 174.1
[M+CH3COO]- 328.08023 195.1
[M+Na-2H]- 290.04105 157.6
[M]+ 269.06583 153.4
[M]- 269.06693 153.4
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.