CID 41888

Brn 0478366

Structural Information

Molecular Formula
C14H16N2O
SMILES
CC1=CC=CC=C1C2=C(C(=C(N2)C)C(=O)C)N
InChI
InChI=1S/C14H16N2O/c1-8-6-4-5-7-11(8)14-13(15)12(10(3)17)9(2)16-14/h4-7,16H,15H2,1-3H3
InChIKey
DRDYVLJETGWPMM-UHFFFAOYSA-N
Compound name
1-[4-amino-2-methyl-5-(2-methylphenyl)-1H-pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

228.12627 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.133546 152.6
[M+Na]+ 251.115488 161.6
[M-H]- 227.118994 157.4
[M+NH4]+ 246.160093 170.6
[M+K]+ 267.089428 156.9
[M+H-H2O]+ 211.123530 145.8
[M+HCOO]- 273.124471 174.8
[M+CH3COO]- 287.140121 193.0
[M+Na-2H]- 249.100936 153.1
[M]+ 228.12572142 151.2
[M]- 228.12681858 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