CID 41887

56463-73-1

Structural Information

Molecular Formula
C13H13ClN2O
SMILES
CC1=C(C(=C(N1)C2=CC=C(C=C2)Cl)N)C(=O)C
InChI
InChI=1S/C13H13ClN2O/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
OOIDVVFBVRBJSS-UHFFFAOYSA-N
Compound name
1-[4-amino-5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

248.07164 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.078916 155.7
[M+Na]+ 271.060858 165.8
[M-H]- 247.064364 160.2
[M+NH4]+ 266.105463 173.6
[M+K]+ 287.034798 159.5
[M+H-H2O]+ 231.068900 149.5
[M+HCOO]- 293.069841 173.5
[M+CH3COO]- 307.085491 193.7
[M+Na-2H]- 269.046306 156.0
[M]+ 248.07109142 155.9
[M]- 248.07218858 155.9
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