CID 21075086

4-tert-butyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C9H13NO2
SMILES
CC(C)(C)C1=CNC(=C1)C(=O)O
InChI
InChI=1S/C9H13NO2/c1-9(2,3)6-4-7(8(11)12)10-5-6/h4-5,10H,1-3H3,(H,11,12)
InChIKey
AKGPGEHRTGSFBH-UHFFFAOYSA-N
Compound name
4-tert-butyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

167.09464 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 137.2
[M+Na]+ 190.083858 145.0
[M-H]- 166.087364 137.2
[M+NH4]+ 185.128463 157.1
[M+K]+ 206.057798 142.8
[M+H-H2O]+ 150.091900 132.3
[M+HCOO]- 212.092841 156.2
[M+CH3COO]- 226.108491 173.5
[M+Na-2H]- 188.069306 140.9
[M]+ 167.09409142 135.8
[M]- 167.09518858 135.8
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

patents stripe