CID 4121362

198488-13-0

Structural Information

Molecular Formula

C₁₄H₂₁NO₄

SMILES

CC1=C(NC(=C1CCC(=O)O)C)C(=O)OC(C)(C)C

InChI

InChI=1S/C14H21NO4/c1-8-10(6-7-11(16)17)9(2)15-12(8)13(18)19-14(3,4)5/h15H,6-7H2,1-5H3,(H,16,17)

InChIKey

MZMNPNUCPTYRFH-UHFFFAOYSA-N

Compound name

3-[2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-3-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 267.14706 Da
Monoisotopic Mass: 2.4
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]+	268.154336	162.7
[M+Na]+	290.136278	170.0
[M-H]-	266.139784	162.8
[M+NH4]+	285.180883	179.0
[M+K]+	306.110218	167.8
[M+H-H2O]+	250.144320	157.5
[M+HCOO]-	312.145261	179.7
[M+CH3COO]-	326.160911	194.7
[M+Na-2H]-	288.121726	161.8
[M]+	267.14651142	165.5
[M]-	267.14760858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe