CID 5278569

Chembl95757

Structural Information

Molecular Formula
C18H15N3O3
SMILES
CN1C=C(C=C1/C=C/C(=O)O)C(=O)C2=CC=C(C=C2)N3C=CN=C3
InChI
InChI=1S/C18H15N3O3/c1-20-11-14(10-16(20)6-7-17(22)23)18(24)13-2-4-15(5-3-13)21-9-8-19-12-21/h2-12H,1H3,(H,22,23)/b7-6+
InChIKey
AIHKXFGOCORROX-VOTSOKGWSA-N
Compound name
(E)-3-[4-(4-imidazol-1-ylbenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.11133 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11861 173.5
[M+Na]+ 344.10055 182.4
[M-H]- 320.10405 179.6
[M+NH4]+ 339.14515 186.2
[M+K]+ 360.07449 177.3
[M+H-H2O]+ 304.10859 164.2
[M+HCOO]- 366.10953 194.5
[M+CH3COO]- 380.12518 203.6
[M+Na-2H]- 342.08600 172.5
[M]+ 321.11078 176.1
[M]- 321.11188 176.1
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

No patent data available for this compound.