CID 82408412

1269005-80-2

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

CC1=C(C=C(N1)C(C)(C)C)C(=O)O

InChI

InChI=1S/C10H15NO2/c1-6-7(9(12)13)5-8(11-6)10(2,3)4/h5,11H,1-4H3,(H,12,13)

InChIKey

BZBWSWSZEONYDO-UHFFFAOYSA-N

Compound name

5-tert-butyl-2-methyl-1H-pyrrole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 181.11028 Da
Monoisotopic Mass: 2.3
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]+	182.117556	141.0
[M+Na]+	204.099498	149.3
[M-H]-	180.103004	141.3
[M+NH4]+	199.144103	160.7
[M+K]+	220.073438	146.9
[M+H-H2O]+	164.107540	136.3
[M+HCOO]-	226.108481	159.7
[M+CH3COO]-	240.124131	177.8
[M+Na-2H]-	202.084946	143.6
[M]+	181.10973142	140.4
[M]-	181.11082858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe