CID 67386522

1822530-55-1

Structural Information

Molecular Formula

C₁₁H₁₇NO₄

SMILES

CC1=CC(N(C1)C(=O)OC(C)(C)C)C(=O)O

InChI

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

InChIKey

HGTSVJSCDNERFE-UHFFFAOYSA-N

Compound name

4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 227.11575 Da
Monoisotopic Mass: 1.1
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	150.6
[M+Na]+	250.104968	158.0
[M-H]-	226.108474	152.0
[M+NH4]+	245.149573	169.0
[M+K]+	266.078908	157.4
[M+H-H2O]+	210.113010	145.6
[M+HCOO]-	272.113951	168.8
[M+CH3COO]-	286.129601	186.6
[M+Na-2H]-	248.090416	151.5
[M]+	227.11520142	152.4
[M]-	227.11629858	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe