CID 11748500

428872-08-6

Structural Information

Molecular Formula
C18H19NO3
SMILES
CCOC(=O)/C=C/C1=CC(=CN1C)C(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C18H19NO3/c1-4-22-17(20)10-9-16-11-15(12-19(16)3)18(21)14-7-5-13(2)6-8-14/h5-12H,4H2,1-3H3/b10-9+
InChIKey
BEAQNRVFELEUHY-MDZDMXLPSA-N
Compound name
ethyl (E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1365 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14378 171.3
[M+Na]+ 320.12572 183.3
[M+NH4]+ 315.17032 177.4
[M+K]+ 336.09966 178.8
[M-H]- 296.12922 173.0
[M+Na-2H]- 318.11117 176.6
[M]+ 297.13595 173.3
[M]- 297.13705 173.3
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.