CID 2115079

750604-77-4

Structural Information

Molecular Formula

C₁₁H₁₁F₃N₂O

SMILES

CC1=CC(=C(N1CC(F)(F)F)C)C(=O)CC#N

InChI

InChI=1S/C11H11F3N2O/c1-7-5-9(10(17)3-4-15)8(2)16(7)6-11(12,13)14/h5H,3,6H2,1-2H3

InChIKey

AFSJCINRPRZHCC-UHFFFAOYSA-N

Compound name

3-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-3-oxopropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 244.08235 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	245.089626	146.3
[M+Na]+	267.071568	157.1
[M-H]-	243.075074	145.0
[M+NH4]+	262.116173	162.7
[M+K]+	283.045508	154.2
[M+H-H2O]+	227.079610	131.5
[M+HCOO]-	289.080551	161.2
[M+CH3COO]-	303.096201	205.4
[M+Na-2H]-	265.057016	147.2
[M]+	244.08180142	140.0
[M]-	244.08289858	140.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.