CID 601797

52034-37-4

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

CCOC(=O)C1=CC=C(C=C1)N2C(=CC(=C2C)C=O)C

InChI

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

InChIKey

INHIPLWUOJQIIQ-UHFFFAOYSA-N

Compound name

ethyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
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]+	272.128126	161.1
[M+Na]+	294.110068	170.7
[M-H]-	270.113574	167.5
[M+NH4]+	289.154673	178.5
[M+K]+	310.084008	167.4
[M+H-H2O]+	254.118110	153.8
[M+HCOO]-	316.119051	184.4
[M+CH3COO]-	330.134701	199.8
[M+Na-2H]-	292.095516	161.8
[M]+	271.12030142	166.0
[M]-	271.12139858	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe