CID 3071124

87344-19-2

Structural Information

Molecular Formula
C20H25N3O2
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)N3CCN(CC3)C
InChI
InChI=1S/C20H25N3O2/c1-15-4-6-16(7-5-15)20(25)18-9-8-17(22(18)3)14-19(24)23-12-10-21(2)11-13-23/h4-9H,10-14H2,1-3H3
InChIKey
BMEDLKNPIHMCSO-UHFFFAOYSA-N
Compound name
2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

339.19467 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.20195 183.7
[M+Na]+ 362.18389 189.4
[M-H]- 338.18739 189.1
[M+NH4]+ 357.22849 194.6
[M+K]+ 378.15783 184.6
[M+H-H2O]+ 322.19193 173.2
[M+HCOO]- 384.19287 198.6
[M+CH3COO]- 398.20852 213.0
[M+Na-2H]- 360.16934 180.1
[M]+ 339.19412 182.0
[M]- 339.19522 182.0
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