CID 41883

56463-61-7

Structural Information

Molecular Formula
C14H16N2O
SMILES
CC1=CC=C(C=C1)C2=C(C(=C(N2)C)C(=O)C)N
InChI
InChI=1S/C14H16N2O/c1-8-4-6-11(7-5-8)14-13(15)12(10(3)17)9(2)16-14/h4-7,16H,15H2,1-3H3
InChIKey
PKZOONNWUOLMES-UHFFFAOYSA-N
Compound name
1-[4-amino-2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

228.12627 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.13355 152.6
[M+Na]+ 251.11549 161.6
[M-H]- 227.11899 157.4
[M+NH4]+ 246.16009 170.6
[M+K]+ 267.08943 156.9
[M+H-H2O]+ 211.12353 145.8
[M+HCOO]- 273.12447 174.8
[M+CH3COO]- 287.14012 193.0
[M+Na-2H]- 249.10094 153.1
[M]+ 228.12572 151.2
[M]- 228.12682 151.2
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