CID 83529279

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

Structural Information

Molecular Formula
C9H13NO2
SMILES
CC(C)(C)C1=CC=C(N1)C(=O)O
InChI
InChI=1S/C9H13NO2/c1-9(2,3)7-5-4-6(10-7)8(11)12/h4-5,10H,1-3H3,(H,11,12)
InChIKey
QQHDAVVIMVCGSZ-UHFFFAOYSA-N
Compound name
5-tert-butyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

167.09464 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 137.2
[M+Na]+ 190.08386 145.0
[M-H]- 166.08736 137.2
[M+NH4]+ 185.12846 157.1
[M+K]+ 206.05780 142.8
[M+H-H2O]+ 150.09190 132.3
[M+HCOO]- 212.09284 156.2
[M+CH3COO]- 226.10849 173.5
[M+Na-2H]- 188.06931 140.9
[M]+ 167.09409 135.8
[M]- 167.09519 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