CID 5278562

Chembl95982

Structural Information

Molecular Formula
C20H19N3O3
SMILES
CCOC(=O)/C=C/C1=CC(=CN1C)C(=O)C2=CC=C(C=C2)N3C=CN=C3
InChI
InChI=1S/C20H19N3O3/c1-3-26-19(24)9-8-18-12-16(13-22(18)2)20(25)15-4-6-17(7-5-15)23-11-10-21-14-23/h4-14H,3H2,1-2H3/b9-8+
InChIKey
VTCGZFMOVVVBPN-CMDGGOBGSA-N
Compound name
ethyl (E)-3-[4-(4-imidazol-1-ylbenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.14264 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14992 182.4
[M+Na]+ 372.13186 191.0
[M-H]- 348.13536 189.5
[M+NH4]+ 367.17646 194.7
[M+K]+ 388.10580 186.2
[M+H-H2O]+ 332.13990 172.4
[M+HCOO]- 394.14084 204.3
[M+CH3COO]- 408.15649 211.1
[M+Na-2H]- 370.11731 180.7
[M]+ 349.14209 187.4
[M]- 349.14319 187.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.