CID 16788534

1-(cyclopropylmethyl)-2,5-dimethyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CC1=CC(=C(N1CC2CC2)C)C(=O)O

InChI

InChI=1S/C11H15NO2/c1-7-5-10(11(13)14)8(2)12(7)6-9-3-4-9/h5,9H,3-4,6H2,1-2H3,(H,13,14)

InChIKey

IRPSDSAYDMWHCN-UHFFFAOYSA-N

Compound name

1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 193.11028 Da
Monoisotopic Mass: 1.7
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]+	194.117556	141.9
[M+Na]+	216.099498	152.6
[M-H]-	192.103004	147.5
[M+NH4]+	211.144103	157.0
[M+K]+	232.073438	148.5
[M+H-H2O]+	176.107540	135.9
[M+HCOO]-	238.108481	163.7
[M+CH3COO]-	252.124131	186.6
[M+Na-2H]-	214.084946	143.6
[M]+	193.10973142	145.8
[M]-	193.11082858	145.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.