CID 818778

153881-54-0

Structural Information

Molecular Formula
C13H12FNO
SMILES
CC1=CC(=C(N1C2=CC=CC=C2F)C)C=O
InChI
InChI=1S/C13H12FNO/c1-9-7-11(8-16)10(2)15(9)13-6-4-3-5-12(13)14/h3-8H,1-2H3
InChIKey
AWMIXYYZKHFFFW-UHFFFAOYSA-N
Compound name
1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

217.09029 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.09757 144.5
[M+Na]+ 240.07951 155.6
[M-H]- 216.08301 149.8
[M+NH4]+ 235.12411 164.3
[M+K]+ 256.05345 151.5
[M+H-H2O]+ 200.08755 136.9
[M+HCOO]- 262.08849 168.1
[M+CH3COO]- 276.10414 190.0
[M+Na-2H]- 238.06496 147.3
[M]+ 217.08974 145.8
[M]- 217.09084 145.8
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