CID 2321970

327084-91-3

Structural Information

Molecular Formula
C15H13FN2O
SMILES
CC1=CC(=C(N1C2=CC=CC=C2F)C)C(=O)CC#N
InChI
InChI=1S/C15H13FN2O/c1-10-9-12(15(19)7-8-17)11(2)18(10)14-6-4-3-5-13(14)16/h3-6,9H,7H2,1-2H3
InChIKey
GNNICPYNVXYZPH-UHFFFAOYSA-N
Compound name
3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.1012 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10848 156.9
[M+Na]+ 279.09042 168.4
[M-H]- 255.09392 160.3
[M+NH4]+ 274.13502 172.6
[M+K]+ 295.06436 162.8
[M+H-H2O]+ 239.09846 142.0
[M+HCOO]- 301.09940 175.0
[M+CH3COO]- 315.11505 208.5
[M+Na-2H]- 277.07587 157.1
[M]+ 256.10065 152.6
[M]- 256.10175 152.6
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.