CID 56249

91481-02-6

Structural Information

Molecular Formula
C13H13ClN2O
SMILES
CC1=C(C(=C(N1)C2=CC=CC=C2Cl)N)C(=O)C
InChI
InChI=1S/C13H13ClN2O/c1-7-11(8(2)17)12(15)13(16-7)9-5-3-4-6-10(9)14/h3-6,16H,15H2,1-2H3
InChIKey
TXTMRLJHSIIYMB-UHFFFAOYSA-N
Compound name
1-[4-amino-5-(2-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07164 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07892 155.7
[M+Na]+ 271.06086 165.8
[M-H]- 247.06436 160.2
[M+NH4]+ 266.10546 173.6
[M+K]+ 287.03480 159.5
[M+H-H2O]+ 231.06890 149.5
[M+HCOO]- 293.06984 173.5
[M+CH3COO]- 307.08549 193.7
[M+Na-2H]- 269.04631 156.0
[M]+ 248.07109 155.9
[M]- 248.07219 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

No patent data available for this compound.