CID 5278568

Chembl322167

Structural Information

Molecular Formula
C17H18N2O3
SMILES
CN1C=C(C=C1/C=C/C(=O)O)C(=O)C2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C17H18N2O3/c1-18(2)14-6-4-12(5-7-14)17(22)13-10-15(19(3)11-13)8-9-16(20)21/h4-11H,1-3H3,(H,20,21)/b9-8+
InChIKey
FHTPXXBBRFHCTI-CMDGGOBGSA-N
Compound name
(E)-3-[4-[4-(dimethylamino)benzoyl]-1-methylpyrrol-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.13174 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13902 169.6
[M+Na]+ 321.12096 176.5
[M-H]- 297.12446 175.6
[M+NH4]+ 316.16556 184.9
[M+K]+ 337.09490 173.5
[M+H-H2O]+ 281.12900 161.7
[M+HCOO]- 343.12994 191.8
[M+CH3COO]- 357.14559 207.6
[M+Na-2H]- 319.10641 168.6
[M]+ 298.13119 171.8
[M]- 298.13229 171.8
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.