CID 83817011

2-(5-tert-butyl-1h-pyrrol-3-yl)acetic acid

Structural Information

Molecular Formula
C10H15NO2
SMILES
CC(C)(C)C1=CC(=CN1)CC(=O)O
InChI
InChI=1S/C10H15NO2/c1-10(2,3)8-4-7(6-11-8)5-9(12)13/h4,6,11H,5H2,1-3H3,(H,12,13)
InChIKey
RYUJIPIYLKZQQS-UHFFFAOYSA-N
Compound name
2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.11028 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.11756 141.8
[M+Na]+ 204.09950 149.3
[M-H]- 180.10300 141.7
[M+NH4]+ 199.14410 161.2
[M+K]+ 220.07344 146.8
[M+H-H2O]+ 164.10754 136.8
[M+HCOO]- 226.10848 160.5
[M+CH3COO]- 240.12413 176.6
[M+Na-2H]- 202.08495 145.0
[M]+ 181.10973 140.9
[M]- 181.11083 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.