CID 5278560

Chembl317494

Structural Information

Molecular Formula
C18H19NO4
SMILES
CCOC(=O)/C=C/C1=CC(=CN1C)C(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C18H19NO4/c1-4-23-17(20)10-7-15-11-14(12-19(15)2)18(21)13-5-8-16(22-3)9-6-13/h5-12H,4H2,1-3H3/b10-7+
InChIKey
LDFGJUQBISMGDL-JXMROGBWSA-N
Compound name
ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.1314 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13868 173.0
[M+Na]+ 336.12062 180.6
[M-H]- 312.12412 178.7
[M+NH4]+ 331.16522 188.1
[M+K]+ 352.09456 177.4
[M+H-H2O]+ 296.12866 165.1
[M+HCOO]- 358.12960 195.0
[M+CH3COO]- 372.14525 206.1
[M+Na-2H]- 334.10607 172.2
[M]+ 313.13085 178.2
[M]- 313.13195 178.2
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

No patent data available for this compound.