CID 10489473

183998-36-9

Structural Information

Molecular Formula

C₁₁H₁₇NO₄

SMILES

CC1(C=CCN1C(=O)OC(C)(C)C)C(=O)O

InChI

InChI=1S/C11H17NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-6H,7H2,1-4H3,(H,13,14)

InChIKey

WJYCQYFBOULWQN-UHFFFAOYSA-N

Compound name

5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 227.11575 Da
Monoisotopic Mass: 1.3
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]+	228.123026	150.0
[M+Na]+	250.104968	157.3
[M-H]-	226.108474	151.2
[M+NH4]+	245.149573	170.1
[M+K]+	266.078908	157.0
[M+H-H2O]+	210.113010	145.8
[M+HCOO]-	272.113951	168.2
[M+CH3COO]-	286.129601	184.9
[M+Na-2H]-	248.090416	153.0
[M]+	227.11520142	151.7
[M]-	227.11629858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe