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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08963 146.3
[M+Na]+ 267.07157 157.1
[M-H]- 243.07507 145.0
[M+NH4]+ 262.11617 162.7
[M+K]+ 283.04551 154.2
[M+H-H2O]+ 227.07961 131.5
[M+HCOO]- 289.08055 161.2
[M+CH3COO]- 303.09620 205.4
[M+Na-2H]- 265.05702 147.2
[M]+ 244.08180 140.0
[M]- 244.08290 140.0
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

No patent data available for this compound.