CID 2798484

175276-52-5

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

CCOC(=O)C1=C(N(C(=C1C=O)C)C2=CC=CC=C2)C

InChI

InChI=1S/C16H17NO3/c1-4-20-16(19)15-12(3)17(11(2)14(15)10-18)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3

InChIKey

BGDYIZGTPVRWAM-UHFFFAOYSA-N

Compound name

ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 271.12085 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.12813	161.1
[M+Na]+	294.11007	170.7
[M-H]-	270.11357	167.5
[M+NH4]+	289.15467	178.5
[M+K]+	310.08401	167.4
[M+H-H2O]+	254.11811	153.8
[M+HCOO]-	316.11905	184.4
[M+CH3COO]-	330.13470	199.8
[M+Na-2H]-	292.09552	161.8
[M]+	271.12030	166.0
[M]-	271.12140	166.0

Literature stripe

literature stripe

Patent stripe

patents stripe