CID 69239964

1-[2-(tert-butoxy)-2-oxoethyl]-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₅NO₄

SMILES

CC(C)(C)OC(=O)CN1C=CC=C1C(=O)O

InChI

InChI=1S/C11H15NO4/c1-11(2,3)16-9(13)7-12-6-4-5-8(12)10(14)15/h4-6H,7H2,1-3H3,(H,14,15)

InChIKey

FDHJVIGMEHIAIK-UHFFFAOYSA-N

Compound name

1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 225.10011 Da
Monoisotopic Mass: 1.5
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]+	226.107386	149.9
[M+Na]+	248.089328	157.2
[M-H]-	224.092834	151.2
[M+NH4]+	243.133933	168.0
[M+K]+	264.063268	156.5
[M+H-H2O]+	208.097370	144.4
[M+HCOO]-	270.098311	169.5
[M+CH3COO]-	284.113961	185.6
[M+Na-2H]-	246.074776	152.3
[M]+	225.09956142	152.7
[M]-	225.10065858	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe