CID 41885

Brn 0478946

Structural Information

Molecular Formula
C13H13FN2O
SMILES
CC1=C(C(=C(N1)C2=CC=C(C=C2)F)N)C(=O)C
InChI
InChI=1S/C13H13FN2O/c1-7-11(8(2)17)12(15)13(16-7)9-3-5-10(14)6-4-9/h3-6,16H,15H2,1-2H3
InChIKey
SWLGHYJGPQLDBS-UHFFFAOYSA-N
Compound name
1-[4-amino-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

232.1012 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.10848 150.6
[M+Na]+ 255.09042 160.1
[M-H]- 231.09392 154.1
[M+NH4]+ 250.13502 168.4
[M+K]+ 271.06436 155.2
[M+H-H2O]+ 215.09846 143.0
[M+HCOO]- 277.09940 172.1
[M+CH3COO]- 291.11505 192.7
[M+Na-2H]- 253.07587 151.1
[M]+ 232.10065 147.8
[M]- 232.10175 147.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe