CID 100594479

1-(1-benzyl-2,5-dimethyl-1h-pyrrol-3-yl)-2,2,2-trifluoroethan-1-one

Structural Information

Molecular Formula
C15H14F3NO
SMILES
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)C(F)(F)F
InChI
InChI=1S/C15H14F3NO/c1-10-8-13(14(20)15(16,17)18)11(2)19(10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKey
QNSIRAJXGSFGNF-UHFFFAOYSA-N
Compound name
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.10275 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11003 160.5
[M+Na]+ 304.09197 170.1
[M-H]- 280.09547 162.7
[M+NH4]+ 299.13657 177.3
[M+K]+ 320.06591 165.5
[M+H-H2O]+ 264.10001 151.0
[M+HCOO]- 326.10095 178.7
[M+CH3COO]- 340.11660 200.9
[M+Na-2H]- 302.07742 161.2
[M]+ 281.10220 158.6
[M]- 281.10330 158.6
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.