CID 91663008

1-[1-methyl-5-(trifluoromethyl)-1h-pyrrol-2-yl]ethan-1-one

Structural Information

Molecular Formula
C8H8F3NO
SMILES
CC(=O)C1=CC=C(N1C)C(F)(F)F
InChI
InChI=1S/C8H8F3NO/c1-5(13)6-3-4-7(12(6)2)8(9,10)11/h3-4H,1-2H3
InChIKey
KKAKTPJEFPRAFX-UHFFFAOYSA-N
Compound name
1-[1-methyl-5-(trifluoromethyl)pyrrol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

191.0558 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06308 134.3
[M+Na]+ 214.04502 144.5
[M-H]- 190.04852 133.5
[M+NH4]+ 209.08962 154.8
[M+K]+ 230.01896 142.6
[M+H-H2O]+ 174.05306 126.6
[M+HCOO]- 236.05400 153.3
[M+CH3COO]- 250.06965 183.2
[M+Na-2H]- 212.03047 137.2
[M]+ 191.05525 131.8
[M]- 191.05635 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

literature stripe

Patent stripe

patents stripe