CID 82403740

1-[1-methyl-4-(trifluoromethyl)-1h-pyrrol-2-yl]ethan-1-one

Structural Information

Molecular Formula
C8H8F3NO
SMILES
CC(=O)C1=CC(=CN1C)C(F)(F)F
InChI
InChI=1S/C8H8F3NO/c1-5(13)7-3-6(4-12(7)2)8(9,10)11/h3-4H,1-2H3
InChIKey
JGAQRRCBAWYRPU-UHFFFAOYSA-N
Compound name
1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.0558 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.063076 134.3
[M+Na]+ 214.045018 144.5
[M-H]- 190.048524 133.5
[M+NH4]+ 209.089623 154.8
[M+K]+ 230.018958 142.6
[M+H-H2O]+ 174.053060 126.6
[M+HCOO]- 236.054001 153.3
[M+CH3COO]- 250.069651 183.2
[M+Na-2H]- 212.030466 137.2
[M]+ 191.05525142 131.8
[M]- 191.05634858 131.8
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.